N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-6-hydroxy-N-methylpyridine-3-carboxamide

• ChemBase编号: 662035
• 分子式: C21H26ClN3O2
• 平均质量: 387.90304
• 单一同位素质量: 387.17135477
• SMILES: C(=O)(c1cnc(cc1)O)N(CC1CN(CCc2ccc(Cl)cc2)CCC1)C
• Canonical SMILES: Clc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1ccc(nc1)O)C
• InChI: InChI=1S/C21H26ClN3O2/c1-24(21(27)18-6-9-20(26)23-13-18)14-17-3-2-11-25(15-17)12-10-16-4-7-19(22)8-5-16/h4-9,13,17H,2-3,10-12,14-15H2,1H3,(H,23,26)
• InChIKey: JVOKLVRBPSTAAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-6-hydroxy-N-methylpyridine-3-carboxamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-6-hydroxy-N-methylpyridine-3-carboxamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-3-piperidinyl}methyl)-6-hydroxy-N-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 10.289524
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.25681037
• LogD (pH = 7.4): 1.8168268
• Log P: 3.2719207
• 摩尔折射率: 109.41 cm^3
• 极化性: 41.62264 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.51
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6