4-[1-(2-chloro-6-fluoro-3-methylbenzoyl)piperidin-3-yl]benzoic acid

• ChemBase编号: 827592
• 分子式: C20H19ClFNO3
• 平均质量: 375.8211632
• 单一同位素质量: 375.10374937
• SMILES: c1(C(=O)N2CC(c3ccc(C(=O)O)cc3)CCC2)c(c(ccc1F)C)Cl
• Canonical SMILES: Fc1ccc(c(c1C(=O)N1CCCC(C1)c1ccc(cc1)C(=O)O)Cl)C
• InChI: InChI=1S/C20H19ClFNO3/c1-12-4-9-16(22)17(18(12)21)19(24)23-10-2-3-15(11-23)13-5-7-14(8-6-13)20(25)26/h4-9,15H,2-3,10-11H2,1H3,(H,25,26)
• InChIKey: JUWBXRPBVHIPLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-chloro-6-fluoro-3-methylbenzoyl)piperidin-3-yl]benzoic acid
• IUPAC传统名: 4-[1-(2-chloro-6-fluoro-3-methylbenzoyl)piperidin-3-yl]benzoic acid
• 别名: 4-[1-(2-chloro-6-fluoro-3-methylbenzoyl)piperidin-3-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0672584
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0931067
• LogD (pH = 7.4): 1.4189005
• Log P: 4.538132
• 摩尔折射率: 98.957 cm^3
• 极化性: 36.934425 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: 3.43
• LOG S: -4.87
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 3