5-{[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-2-methoxybenzoic acid

• ChemBase编号: 613473
• 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(c1)CN1CC(c2ccc(cc2)F)CC1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN1CCC(C1)c1ccc(cc1)F
• InChI: InChI=1S/C19H20FNO3/c1-24-18-7-2-13(10-17(18)19(22)23)11-21-9-8-15(12-21)14-3-5-16(20)6-4-14/h2-7,10,15H,8-9,11-12H2,1H3,(H,22,23)
• InChIKey: NUDWANZGFVYTRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-2-methoxybenzoic acid
• IUPAC传统名: 5-{[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-2-methoxybenzoic acid
• 别名: 5-{[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-2-methoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 3.216185
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7299646
• LogD (pH = 7.4): 0.72399586
• Log P: 0.73102474
• 摩尔折射率: 90.6441 cm^3
• 极化性: 34.354362 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: 2.88
• LOG S: -4.06
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5