4-methyl-N-({1-[(2-methylphenyl)methyl]piperidin-3-yl}methyl)pyridine-3-carboxamide

• ChemBase ID: 674778
• Molecular Formular: C21H27N3O
• Molecular Mass: 337.45858
• Monoisotopic Mass: 337.2154125
• SMILES: c1(C(=O)NCC2CN(Cc3c(C)cccc3)CCC2)c(ccnc1)C
• Canonical SMILES: Cc1ccccc1CN1CCCC(C1)CNC(=O)c1cnccc1C
• InChI: InChI=1S/C21H27N3O/c1-16-6-3-4-8-19(16)15-24-11-5-7-18(14-24)12-23-21(25)20-13-22-10-9-17(20)2/h3-4,6,8-10,13,18H,5,7,11-12,14-15H2,1-2H3,(H,23,25)
• InChIKey: ZOVCASTZSZELGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-({1-[(2-methylphenyl)methyl]piperidin-3-yl}methyl)pyridine-3-carboxamide
• IUPAC Traditional name: 4-methyl-N-({1-[(2-methylphenyl)methyl]piperidin-3-yl}methyl)pyridine-3-carboxamide
• Synonyms: 4-methyl-N-{[1-(2-methylbenzyl)piperidin-3-yl]methyl}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.165806
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.21371576
• LogD (pH = 7.4): 1.328852
• Log P: 3.1101692
• Molar Refractivity: 102.7415 cm^3
• Polarizability: 39.085228 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.18
• LOG S: -4.38
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5