3-[1-(2,3-difluoro-4-methylbenzoyl)piperidin-3-yl]benzoic acid

• ChemBase编号: 485513
• 分子式: C20H19F2NO3
• 平均质量: 359.3665664
• 单一同位素质量: 359.13329991
• SMILES: c1(C(=O)N2CC(c3cc(C(=O)O)ccc3)CCC2)c(c(c(cc1)C)F)F
• Canonical SMILES: OC(=O)c1cccc(c1)C1CCCN(C1)C(=O)c1ccc(c(c1F)F)C
• InChI: InChI=1S/C20H19F2NO3/c1-12-7-8-16(18(22)17(12)21)19(24)23-9-3-6-15(11-23)13-4-2-5-14(10-13)20(25)26/h2,4-5,7-8,10,15H,3,6,9,11H2,1H3,(H,25,26)
• InChIKey: XREQPBFANZJKQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,3-difluoro-4-methylbenzoyl)piperidin-3-yl]benzoic acid
• IUPAC传统名: 3-[1-(2,3-difluoro-4-methylbenzoyl)piperidin-3-yl]benzoic acid
• 别名: 3-[1-(2,3-difluoro-4-methylbenzoyl)piperidin-3-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 4.040962
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.606592
• LogD (pH = 7.4): 0.9416832
• Log P: 4.0767894
• 摩尔折射率: 94.3686 cm^3
• 极化性: 34.73155 Å^3
• 极化表面积: 57.61 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: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.31
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 3