2-[1-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-2-yl]pyridine

• ChemBase ID: 863960
• Molecular Formular: C20H21ClN4O
• Molecular Mass: 368.85994
• Monoisotopic Mass: 368.14038899
• SMILES: n1c(onc1Cc1c(Cl)cccc1)CN1C(c2ncccc2)CCCC1
• Canonical SMILES: Clc1ccccc1Cc1noc(n1)CN1CCCCC1c1ccccn1
• InChI: InChI=1S/C20H21ClN4O/c21-16-8-2-1-7-15(16)13-19-23-20(26-24-19)14-25-12-6-4-10-18(25)17-9-3-5-11-22-17/h1-3,5,7-9,11,18H,4,6,10,12-14H2
• InChIKey: ITESEGOBVXYTCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-2-yl]pyridine
• IUPAC Traditional name: 2-[1-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-2-yl]pyridine
• Synonyms: 2-(1-{[3-(2-chlorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-2-piperidinyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9547694
• LogD (pH = 7.4): 4.385994
• Log P: 4.3955173
• Molar Refractivity: 102.5157 cm^3
• Polarizability: 39.195847 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.56
• LOG S: -3.84
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 5