2-{[3-(2,5-difluorobenzoyl)piperidin-1-yl]methyl}benzoic acid

• ChemBase编号: 313334
• 分子式: C20H19F2NO3
• 平均质量: 359.3665664
• 单一同位素质量: 359.13329991
• SMILES: c1(C(=O)C2CN(Cc3c(C(=O)O)cccc3)CCC2)c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)C(=O)C1CCCN(C1)Cc1ccccc1C(=O)O)F
• InChI: InChI=1S/C20H19F2NO3/c21-15-7-8-18(22)17(10-15)19(24)14-5-3-9-23(12-14)11-13-4-1-2-6-16(13)20(25)26/h1-2,4,6-8,10,14H,3,5,9,11-12H2,(H,25,26)
• InChIKey: NUJPKEKVMHISQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(2,5-difluorobenzoyl)piperidin-1-yl]methyl}benzoic acid
• IUPAC传统名: 2-{[3-(2,5-difluorobenzoyl)piperidin-1-yl]methyl}benzoic acid
• 别名: 2-{[3-(2,5-difluorobenzoyl)piperidin-1-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.2617097
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1272942
• LogD (pH = 7.4): 1.0191005
• Log P: 1.1250973
• 摩尔折射率: 94.3347 cm^3
• 极化性: 35.363705 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.55
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5