2-chloro-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methylpyridine-4-carboxamide

• ChemBase编号: 439532
• 分子式: C22H28ClN3O2
• 平均质量: 401.92962
• 单一同位素质量: 401.18700483
• SMILES: C(=O)(N(CC1CCN(CCc2c(OC)cccc2)CC1)C)c1cc(ncc1)Cl
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(C(=O)c1ccnc(c1)Cl)C
• InChI: InChI=1S/C22H28ClN3O2/c1-25(22(27)19-7-11-24-21(23)15-19)16-17-8-12-26(13-9-17)14-10-18-5-3-4-6-20(18)28-2/h3-7,11,15,17H,8-10,12-14,16H2,1-2H3
• InChIKey: UNKKMWRFDDGCAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methylpyridine-4-carboxamide
• IUPAC传统名: 2-chloro-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methylpyridine-4-carboxamide
• 别名: 2-chloro-N-({1-[2-(2-methoxyphenyl)ethyl]-4-piperidinyl}methyl)-N-methylisonicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.108869486
• LogD (pH = 7.4): 1.7699301
• Log P: 3.2206576
• 摩尔折射率: 114.7389 cm^3
• 极化性: 43.6012 Å^3
• 极化表面积: 45.67 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: 0
• Log P: 2.95
• LOG S: -3.92
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6