4-[1-(4-methoxyphenyl)cyclopropanecarbonyl]piperazine-2-carboxylic acid

• ChemBase编号: 559203
• 分子式: C16H20N2O4
• 平均质量: 304.341
• 单一同位素质量: 304.14230713
• SMILES: C1(C(=O)N2CC(C(=O)O)NCC2)(CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1)C(=O)N1CCNC(C1)C(=O)O
• InChI: InChI=1S/C16H20N2O4/c1-22-12-4-2-11(3-5-12)16(6-7-16)15(21)18-9-8-17-13(10-18)14(19)20/h2-5,13,17H,6-10H2,1H3,(H,19,20)
• InChIKey: VSSCCKXZWYNOKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(4-methoxyphenyl)cyclopropanecarbonyl]piperazine-2-carboxylic acid
• IUPAC传统名: 4-[1-(4-methoxyphenyl)cyclopropanecarbonyl]piperazine-2-carboxylic acid
• 别名: 4-{[1-(4-methoxyphenyl)cyclopropyl]carbonyl}piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.5614277
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.573763
• LogD (pH = 7.4): -1.6919369
• Log P: -1.5726317
• 摩尔折射率: 79.303 cm^3
• 极化性: 31.241684 Å^3
• 极化表面积: 78.87 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: 5
• 质子供体: 2
• Log P: 0.83
• LOG S: -4.2
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4