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

• ChemBase编号: 337791
• 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(CC1CCN(CCc2ccc(Cl)cc2)CC1)C
• Canonical SMILES: Clc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1cncnc1C)C
• InChI: InChI=1S/C21H27ClN4O/c1-16-20(13-23-15-24-16)21(27)25(2)14-18-8-11-26(12-9-18)10-7-17-3-5-19(22)6-4-17/h3-6,13,15,18H,7-12,14H2,1-2H3
• InChIKey: BFNITAOIJLGQMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N,4-dimethylpyrimidine-5-carboxamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N,4-dimethylpyrimidine-5-carboxamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-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): -0.6342315
• LogD (pH = 7.4): 0.942744
• Log P: 2.583684
• 摩尔折射率: 110.6271 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: 2.3
• LOG S: -3.98
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6