2-({3-[2-(3-methoxyphenyl)pyridin-4-yl]pyrrolidin-1-yl}methyl)benzoic acid

• ChemBase编号: 516133
• 分子式: C24H24N2O3
• 平均质量: 388.45896
• 单一同位素质量: 388.17869264
• SMILES: N1(Cc2c(C(=O)O)cccc2)CC(c2cc(c3cc(OC)ccc3)ncc2)CC1
• Canonical SMILES: COc1cccc(c1)c1nccc(c1)C1CCN(C1)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C24H24N2O3/c1-29-21-7-4-6-18(13-21)23-14-17(9-11-25-23)19-10-12-26(15-19)16-20-5-2-3-8-22(20)24(27)28/h2-9,11,13-14,19H,10,12,15-16H2,1H3,(H,27,28)
• InChIKey: DBQDUPCYEMDJJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[2-(3-methoxyphenyl)pyridin-4-yl]pyrrolidin-1-yl}methyl)benzoic acid
• IUPAC传统名: 2-({3-[2-(3-methoxyphenyl)pyridin-4-yl]pyrrolidin-1-yl}methyl)benzoic acid
• 别名: 2-({3-[2-(3-methoxyphenyl)pyridin-4-yl]pyrrolidin-1-yl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.1943874
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3756895
• LogD (pH = 7.4): 1.4020505
• Log P: 1.4024239
• 摩尔折射率: 113.035 cm^3
• 极化性: 44.759987 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.71
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6