N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-4-(hydroxymethyl)-N-methylpyridine-2-carboxamide

• ChemBase编号: 819316
• 分子式: C22H28ClN3O2
• 平均质量: 401.92962
• 单一同位素质量: 401.18700483
• SMILES: C(=O)(c1nccc(c1)CO)N(CC1CN(CCc2ccc(Cl)cc2)CCC1)C
• Canonical SMILES: OCc1ccnc(c1)C(=O)N(CC1CCCN(C1)CCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C22H28ClN3O2/c1-25(22(28)21-13-18(16-27)8-10-24-21)14-19-3-2-11-26(15-19)12-9-17-4-6-20(23)7-5-17/h4-8,10,13,19,27H,2-3,9,11-12,14-16H2,1H3
• InChIKey: WGBPUVBMGKVBTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-4-(hydroxymethyl)-N-methylpyridine-2-carboxamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-4-(hydroxymethyl)-N-methylpyridine-2-carboxamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-4-(hydroxymethyl)-N-methylpyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.634049
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.39773035
• LogD (pH = 7.4): 1.1812077
• Log P: 2.818209
• 摩尔折射率: 113.5595 cm^3
• 极化性: 43.4725 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.62
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 7