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

• ChemBase编号: 524445
• 分子式: C21H33ClN4O
• 平均质量: 392.96592
• 单一同位素质量: 392.23428938
• SMILES: C(=O)(N1CCN(CC1)C)N(CC1CCN(CCc2ccc(Cl)cc2)CC1)C
• Canonical SMILES: CN(C(=O)N1CCN(CC1)C)CC1CCN(CC1)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C21H33ClN4O/c1-23-13-15-26(16-14-23)21(27)24(2)17-19-8-11-25(12-9-19)10-7-18-3-5-20(22)6-4-18/h3-6,19H,7-17H2,1-2H3
• InChIKey: NDYMAFQAVTVBEN-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-dimethylpiperazine-1-carboxamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N,4-dimethylpiperazine-1-carboxamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N,4-dimethylpiperazine-1-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.1468236
• LogD (pH = 7.4): 0.7228572
• Log P: 2.482576
• 摩尔折射率: 113.221 cm^3
• 极化性: 43.67226 Å^3
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.49
• LOG S: -5.04
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 5