4-[2-(3-chloro-4-hydroxyphenyl)acetyl]-1-methylpiperazine-2-carboxylic acid

• ChemBase编号: 637327
• 分子式: C14H17ClN2O4
• 平均质量: 312.74878
• 单一同位素质量: 312.08768471
• SMILES: C1(CN(C(=O)Cc2cc(c(cc2)O)Cl)CCN1C)C(=O)O
• Canonical SMILES: CN1CCN(CC1C(=O)O)C(=O)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C14H17ClN2O4/c1-16-4-5-17(8-11(16)14(20)21)13(19)7-9-2-3-12(18)10(15)6-9/h2-3,6,11,18H,4-5,7-8H2,1H3,(H,20,21)
• InChIKey: YAHTYDSGLXZUQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-chloro-4-hydroxyphenyl)acetyl]-1-methylpiperazine-2-carboxylic acid
• IUPAC传统名: 4-[2-(3-chloro-4-hydroxyphenyl)acetyl]-1-methylpiperazine-2-carboxylic acid
• 别名: 4-[(3-chloro-4-hydroxyphenyl)acetyl]-1-methylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.1904982
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6126746
• LogD (pH = 7.4): -1.8779471
• Log P: -1.6091673
• 摩尔折射率: 77.6469 cm^3
• 极化性: 30.167938 Å^3
• 极化表面积: 81.08 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: 0.86
• LOG S: -3.71
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 3