4-[(2-chloro-4,5-dimethoxyphenyl)methyl]-N,N-dimethylpiperazine-1-carboxamide

• ChemBase编号: 560123
• 分子式: C16H24ClN3O3
• 平均质量: 341.83306
• 单一同位素质量: 341.15061932
• SMILES: C(=O)(N1CCN(Cc2c(cc(c(c2)OC)OC)Cl)CC1)N(C)C
• Canonical SMILES: COc1cc(CN2CCN(CC2)C(=O)N(C)C)c(cc1OC)Cl
• InChI: InChI=1S/C16H24ClN3O3/c1-18(2)16(21)20-7-5-19(6-8-20)11-12-9-14(22-3)15(23-4)10-13(12)17/h9-10H,5-8,11H2,1-4H3
• InChIKey: NNSRQRZIVCYDCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-chloro-4,5-dimethoxyphenyl)methyl]-N,N-dimethylpiperazine-1-carboxamide
• IUPAC传统名: 4-[(2-chloro-4,5-dimethoxyphenyl)methyl]-N,N-dimethylpiperazine-1-carboxamide
• 别名: 4-(2-chloro-4,5-dimethoxybenzyl)-N,N-dimethylpiperazine-1-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0846571
• LogD (pH = 7.4): 1.385593
• Log P: 1.3911653
• 摩尔折射率: 91.1233 cm^3
• 极化性: 35.140507 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.63
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 4