5-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-2-methoxybenzoic acid

• ChemBase编号: 356050
• 分子式: C19H20FNO3
• 平均质量: 329.3654032
• 单一同位素质量: 329.14272173
• SMILES: c1(C(=O)O)c(ccc(CN2C(c3ccc(cc3)F)CCC2)c1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN1CCCC1c1ccc(cc1)F
• InChI: InChI=1S/C19H20FNO3/c1-24-18-9-4-13(11-16(18)19(22)23)12-21-10-2-3-17(21)14-5-7-15(20)8-6-14/h4-9,11,17H,2-3,10,12H2,1H3,(H,22,23)
• InChIKey: GUFLRHBHOLQQGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-2-methoxybenzoic acid
• IUPAC传统名: 5-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-2-methoxybenzoic acid
• 别名: 5-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-2-methoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 3.2128952
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0221586
• LogD (pH = 7.4): 0.9607907
• Log P: 1.0215058
• 摩尔折射率: 90.3603 cm^3
• 极化性: 34.427753 Å^3
• 极化表面积: 49.77 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: 2.95
• LOG S: -4.12
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5