4-(3-chloro-4-methoxybenzoyl)-1-methylpiperazine-2-carboxylic acid

• ChemBase编号: 501928
• 分子式: C14H17ClN2O4
• 平均质量: 312.74878
• 单一同位素质量: 312.08768471
• SMILES: N1(C(=O)c2cc(c(cc2)OC)Cl)CC(N(CC1)C)C(=O)O
• Canonical SMILES: COc1ccc(cc1Cl)C(=O)N1CCN(C(C1)C(=O)O)C
• InChI: InChI=1S/C14H17ClN2O4/c1-16-5-6-17(8-11(16)14(19)20)13(18)9-3-4-12(21-2)10(15)7-9/h3-4,7,11H,5-6,8H2,1-2H3,(H,19,20)
• InChIKey: UFCDAKRVYXKOCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-chloro-4-methoxybenzoyl)-1-methylpiperazine-2-carboxylic acid
• IUPAC传统名: 4-(3-chloro-4-methoxybenzoyl)-1-methylpiperazine-2-carboxylic acid
• 别名: 4-(3-chloro-4-methoxybenzoyl)-1-methylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.86631864
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4531864
• LogD (pH = 7.4): -1.6884983
• Log P: -1.4489948
• 摩尔折射率: 78.0778 cm^3
• 极化性: 30.034473 Å^3
• 极化表面积: 70.08 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: 1
• Log P: 1.33
• LOG S: -4.69
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3