4-[1-(3,5-difluoro-4-methoxybenzoyl)pyrrolidin-3-yl]benzoic acid

• ChemBase编号: 598219
• 分子式: C19H17F2NO4
• 平均质量: 361.3393864
• 单一同位素质量: 361.11256447
• SMILES: N1(C(=O)c2cc(c(c(c2)F)OC)F)CC(c2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: COc1c(F)cc(cc1F)C(=O)N1CCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C19H17F2NO4/c1-26-17-15(20)8-14(9-16(17)21)18(23)22-7-6-13(10-22)11-2-4-12(5-3-11)19(24)25/h2-5,8-9,13H,6-7,10H2,1H3,(H,24,25)
• InChIKey: HUKXBYFCUFSTGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3,5-difluoro-4-methoxybenzoyl)pyrrolidin-3-yl]benzoic acid
• IUPAC传统名: 4-[1-(3,5-difluoro-4-methoxybenzoyl)pyrrolidin-3-yl]benzoic acid
• 别名: 4-[1-(3,5-difluoro-4-methoxybenzoyl)-3-pyrrolidinyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 4.067256
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5160985
• LogD (pH = 7.4): -0.1581063
• Log P: 2.961128
• 摩尔折射率: 91.1896 cm^3
• 极化性: 33.709198 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: 3.12
• LOG S: -4.5
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4