N-({1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-3-yl}methyl)pyridine-3-carboxamide

• ChemBase ID: 407547
• Molecular Formular: C19H22ClN3O2
• Molecular Mass: 359.84988
• Monoisotopic Mass: 359.14005464
• SMILES: c1(CN2CC(CNC(=O)c3cnccc3)CCC2)c(ccc(c1)Cl)O
• Canonical SMILES: Clc1ccc(c(c1)CN1CCCC(C1)CNC(=O)c1cccnc1)O
• InChI: InChI=1S/C19H22ClN3O2/c20-17-5-6-18(24)16(9-17)13-23-8-2-3-14(12-23)10-22-19(25)15-4-1-7-21-11-15/h1,4-7,9,11,14,24H,2-3,8,10,12-13H2,(H,22,25)
• InChIKey: KRDZRLAKFCGOCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-3-yl}methyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-({1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-3-yl}methyl)pyridine-3-carboxamide
• Synonyms: N-{[1-(5-chloro-2-hydroxybenzyl)-3-piperidinyl]methyl}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.696849
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.43743244
• LogD (pH = 7.4): 1.1903744
• Log P: 1.4630711
• Molar Refractivity: 99.4448 cm^3
• Polarizability: 38.012314 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.87
• LOG S: -3.73
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 5