4-[1-(2,3-difluoro-6-methoxybenzoyl)piperidin-3-yl]benzoic acid

• ChemBase编号: 581021
• 分子式: C20H19F2NO4
• 平均质量: 375.3659664
• 单一同位素质量: 375.12821453
• SMILES: c1(C(=O)N2CC(c3ccc(C(=O)O)cc3)CCC2)c(c(ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1C(=O)N1CCCC(C1)c1ccc(cc1)C(=O)O)F)F
• InChI: InChI=1S/C20H19F2NO4/c1-27-16-9-8-15(21)18(22)17(16)19(24)23-10-2-3-14(11-23)12-4-6-13(7-5-12)20(25)26/h4-9,14H,2-3,10-11H2,1H3,(H,25,26)
• InChIKey: RZDAQVDATLWIIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2,3-difluoro-6-methoxybenzoyl)piperidin-3-yl]benzoic acid
• IUPAC传统名: 4-[1-(2,3-difluoro-6-methoxybenzoyl)piperidin-3-yl]benzoic acid
• 别名: 4-[1-(2,3-difluoro-6-methoxybenzoyl)piperidin-3-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0672584
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9606714
• LogD (pH = 7.4): 0.28646505
• Log P: 3.4056966
• 摩尔折射率: 95.7906 cm^3
• 极化性: 35.532413 Å^3
• 极化表面积: 66.84 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: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.38
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4