4-[(5-chloro-2,4-dimethoxyphenyl)methyl]-1-methylpiperazine-2-carboxylic acid

• ChemBase编号: 756244
• 分子式: C15H21ClN2O4
• 平均质量: 328.79124
• 单一同位素质量: 328.11898484
• SMILES: C1(N(CCN(C1)Cc1c(cc(c(c1)Cl)OC)OC)C)C(=O)O
• Canonical SMILES: COc1cc(OC)c(cc1CN1CCN(C(C1)C(=O)O)C)Cl
• InChI: InChI=1S/C15H21ClN2O4/c1-17-4-5-18(9-12(17)15(19)20)8-10-6-11(16)14(22-3)7-13(10)21-2/h6-7,12H,4-5,8-9H2,1-3H3,(H,19,20)
• InChIKey: XHMZPHNCBVWXGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-chloro-2,4-dimethoxyphenyl)methyl]-1-methylpiperazine-2-carboxylic acid
• IUPAC传统名: 4-[(5-chloro-2,4-dimethoxyphenyl)methyl]-1-methylpiperazine-2-carboxylic acid
• 别名: 4-(5-chloro-2,4-dimethoxybenzyl)-1-methylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.31086102
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.98750085
• LogD (pH = 7.4): -1.0130457
• Log P: -0.9875705
• 摩尔折射率: 84.2119 cm^3
• 极化性: 33.02452 Å^3
• 极化表面积: 62.24 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: 6
• 质子供体: 1
• Log P: 1.03
• LOG S: -4.55
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5