N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N,4-dimethylpyrimidine-5-carboxamide

• ChemBase编号: 479303
• 分子式: C21H27ClN4O
• 平均质量: 386.91828
• 单一同位素质量: 386.18733918
• SMILES: C(=O)(c1c(ncnc1)C)N(CC1CN(CCc2ccc(Cl)cc2)CCC1)C
• Canonical SMILES: Clc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1cncnc1C)C
• InChI: InChI=1S/C21H27ClN4O/c1-16-20(12-23-15-24-16)21(27)25(2)13-18-4-3-10-26(14-18)11-9-17-5-7-19(22)8-6-17/h5-8,12,15,18H,3-4,9-11,13-14H2,1-2H3
• InChIKey: VPSWHKHPVVNHMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N,4-dimethylpyrimidine-5-carboxamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N,4-dimethylpyrimidine-5-carboxamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N,4-dimethylpyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5922443
• LogD (pH = 7.4): 0.9851615
• Log P: 2.6252406
• 摩尔折射率: 110.5283 cm^3
• 极化性: 41.888527 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 2.26
• LOG S: -3.95
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6