3-(cyclopropylmethyl)-1-(4-fluorobenzoyl)piperidine-3-carboxylic acid

• ChemBase编号: 588176
• 分子式: C17H20FNO3
• 平均质量: 305.3440032
• 单一同位素质量: 305.14272173
• SMILES: C1(CN(C(=O)c2ccc(cc2)F)CCC1)(C(=O)O)CC1CC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)N1CCCC(C1)(CC1CC1)C(=O)O
• InChI: InChI=1S/C17H20FNO3/c18-14-6-4-13(5-7-14)15(20)19-9-1-8-17(11-19,16(21)22)10-12-2-3-12/h4-7,12H,1-3,8-11H2,(H,21,22)
• InChIKey: FZOKUBCPUCYQRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethyl)-1-(4-fluorobenzoyl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-(cyclopropylmethyl)-1-(4-fluorobenzoyl)piperidine-3-carboxylic acid
• 别名: 3-(cyclopropylmethyl)-1-(4-fluorobenzoyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1236353
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5201921
• LogD (pH = 7.4): -0.17253298
• Log P: 2.9114032
• 摩尔折射率: 79.8235 cm^3
• 极化性: 30.351704 Å^3
• 极化表面积: 57.61 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: 3
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.25
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4