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

• ChemBase编号: 651501
• 分子式: C17H22N2O4
• 平均质量: 318.36758
• 单一同位素质量: 318.15795719
• SMILES: C1(C(=O)N2CC(N(CC2)C)C(=O)O)(CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1)C(=O)N1CCN(C(C1)C(=O)O)C
• InChI: InChI=1S/C17H22N2O4/c1-18-9-10-19(11-14(18)15(20)21)16(22)17(7-8-17)12-3-5-13(23-2)6-4-12/h3-6,14H,7-11H2,1-2H3,(H,20,21)
• InChIKey: PUJAGAYLVGUWDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.4097123
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3887715
• LogD (pH = 7.4): -1.613473
• Log P: -1.3856153
• 摩尔折射率: 84.5977 cm^3
• 极化性: 33.075687 Å^3
• 极化表面积: 70.08 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: 1
• Log P: 1.23
• LOG S: -4.64
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4