N-[(1-benzylpiperidin-4-yl)methyl]-5-chloro-N-methylpyridine-3-carboxamide

• ChemBase ID: 831517
• Molecular Formular: C20H24ClN3O
• Molecular Mass: 357.87706
• Monoisotopic Mass: 357.16079008
• SMILES: C(=O)(c1cc(Cl)cnc1)N(CC1CCN(Cc2ccccc2)CC1)C
• Canonical SMILES: Clc1cncc(c1)C(=O)N(CC1CCN(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C20H24ClN3O/c1-23(20(25)18-11-19(21)13-22-12-18)14-17-7-9-24(10-8-17)15-16-5-3-2-4-6-16/h2-6,11-13,17H,7-10,14-15H2,1H3
• InChIKey: XJYNHZPBMIJQBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-benzylpiperidin-4-yl)methyl]-5-chloro-N-methylpyridine-3-carboxamide
• IUPAC Traditional name: N-[(1-benzylpiperidin-4-yl)methyl]-5-chloro-N-methylpyridine-3-carboxamide
• Synonyms: N-[(1-benzyl-4-piperidinyl)methyl]-5-chloro-N-methylnicotinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.3253764
• LogD (pH = 7.4): 1.2737244
• Log P: 2.8694904
• Molar Refractivity: 102.4594 cm^3
• Polarizability: 39.266415 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.61
• LOG S: -4.04
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5