4-[(2,6-dichloro-3-hydroxyphenyl)methyl]-1-methylpiperazine-2-carboxylic acid

• ChemBase编号: 467622
• 分子式: C13H16Cl2N2O3
• 平均质量: 319.18374
• 单一同位素质量: 318.05379774
• SMILES: c1(c(c(ccc1Cl)O)Cl)CN1CC(N(CC1)C)C(=O)O
• Canonical SMILES: OC(=O)C1CN(CCN1C)Cc1c(Cl)ccc(c1Cl)O
• InChI: InChI=1S/C13H16Cl2N2O3/c1-16-4-5-17(7-10(16)13(19)20)6-8-9(14)2-3-11(18)12(8)15/h2-3,10,18H,4-7H2,1H3,(H,19,20)
• InChIKey: DTBWRGLVOAVVKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,6-dichloro-3-hydroxyphenyl)methyl]-1-methylpiperazine-2-carboxylic acid
• IUPAC传统名: 4-[(2,6-dichloro-3-hydroxyphenyl)methyl]-1-methylpiperazine-2-carboxylic acid
• 别名: 4-(2,6-dichloro-3-hydroxybenzyl)-1-methylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.18642415
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3769345
• LogD (pH = 7.4): -0.7123545
• Log P: -0.3724509
• 摩尔折射率: 78.0712 cm^3
• 极化性: 30.515537 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.46
• LOG S: -4.26
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 3