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

• ChemBase编号: 817796
• 分子式: C16H19FN2O3
• 平均质量: 306.3320632
• 单一同位素质量: 306.1379707
• SMILES: C1(C(=O)N2CC(N(CC2)C)C(=O)O)(CC1)c1c(F)cccc1
• Canonical SMILES: CN1CCN(CC1C(=O)O)C(=O)C1(CC1)c1ccccc1F
• InChI: InChI=1S/C16H19FN2O3/c1-18-8-9-19(10-13(18)14(20)21)15(22)16(6-7-16)11-4-2-3-5-12(11)17/h2-5,13H,6-10H2,1H3,(H,20,21)
• InChIKey: DDAIRVWRJBKVGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.3982979
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.079975
• LogD (pH = 7.4): -1.3292623
• Log P: -1.0761391
• 摩尔折射率: 78.3509 cm^3
• 极化性: 30.257908 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -4.67
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3