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

• ChemBase编号: 407547
• 分子式: C19H22ClN3O2
• 平均质量: 359.84988
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-({1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-3-yl}methyl)pyridine-3-carboxamide
• IUPAC传统名: N-({1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-3-yl}methyl)pyridine-3-carboxamide
• 别名: N-{[1-(5-chloro-2-hydroxybenzyl)-3-piperidinyl]methyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 7.696849
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.43743244
• LogD (pH = 7.4): 1.1903744
• Log P: 1.4630711
• 摩尔折射率: 99.4448 cm^3
• 极化性: 38.012314 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.87
• LOG S: -3.73
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5