IPAD-DB ID | S00014 |
Name | 3-(4-benzylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)propan-1-amine |
Category | Synthetic compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 2 1 H 2 9 N 3 |
Molecular Weight | 323.5 g/mol |
IUPAC Name | 3-(4-benzylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)propan-1-amine |
InChI | InChI=1S/C21H29N3/c1-2-6-19(7-3-1)16-20-9-14-24(15-10-20)13-5-12-23-18-21-8-4-11-22-17-21/h1-4, 6-8, 11, 17, 20, 23H, 5, 9-10, 12-16, 18H2 |
InChIKey | CYQPFLVAVHFJMK-UHFFFAOYSA-N |
Canonical SMILES | C1CN(CCC1CC2=CC=CC=C2)CCCNCC3=CN=CC=C3 |
PubChem CID | 22676613 |
DrugBank Accession Number | - |
CAS Registry Number | - |
Molecular Weight(Computed by SwissADME) | 323.48 |
Hac(Computed by SwissADME) | 24 |
Volume(Computed by ADMETlab 2.0) | 363.274 |
Density(Computed by ADMETlab 2.0) | 0.89 |
nRing(Computed by ADMETlab 2.0) | 3 |
MaxRing(Computed by ADMETlab 2.0) | 6 |
nHet(Computed by ADMETlab 2.0) | 3 |
fChar(Computed by ADMETlab 2.0) | 0 |
nRig(Computed by ADMETlab 2.0) | 18 |
Flexibility(Computed by ADMETlab 2.0) | 0.444 |
Stero Centers(Computed by ADMETlab 2.0) | 0 |
LogS(Computed by ADMETlab 2.0) | -1.632 |
LogD(Computed by ADMETlab 2.0) | 2.469 |
logP(Computed by ADMETlab 2.0) | 2.911 |
TPSA(Computed by SwissADME) | 28.16 |
Hbond Acceptor(Computed by SwissADME) | 3 |
Hbond Donor(Computed by SwissADME) | 1 |
Rotatable Bonds(Computed by SwissADME) | 8 |
GI Absorption(Computed by SwissADME) | High |
BBB(blood-brain barrier) Permeant(Computed by SwissADME) | Yes |
P-gp Substrate(Computed by SwissADME) | Yes |
CYP1A2 Inhibitor(Computed by SwissADME) | No |
CYP2C19 Inhibitor(Computed by SwissADME) | No |
CYP2C9 Inhibitor(Computed by SwissADME) | No |
CYP2D6 Inhibitor(Computed by SwissADME) | Yes |
CYP3A4 Inhibitor(Computed by SwissADME) | Yes |
log Kp(Skin Permeation)(Computed by SwissADME) | -5.92 |
Lipinski(Computed by SwissADME) | 0 |
Ghose(Computed by SwissADME) | 0 |
Veber(Computed by SwissADME) | 0 |
Egan(Computed by SwissADME) | 0 |
Muegge(Computed by SwissADME) | 0 |
Bioavailability Score(Computed by SwissADME) | 0.55 |