2-{1-[3-(pyridin-3-yl)propanoyl]pyrrolidin-3-yl}benzoic acid

• ChemBase编号: 717560
• 分子式: C19H20N2O3
• 平均质量: 324.3737
• 单一同位素质量: 324.14739251
• SMILES: N1(C(=O)CCc2cnccc2)CC(c2c(C(=O)O)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)c1ccccc1C(=O)O)CCc1cccnc1
• InChI: InChI=1S/C19H20N2O3/c22-18(8-7-14-4-3-10-20-12-14)21-11-9-15(13-21)16-5-1-2-6-17(16)19(23)24/h1-6,10,12,15H,7-9,11,13H2,(H,23,24)
• InChIKey: AFXKPRHEHSHQOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[3-(pyridin-3-yl)propanoyl]pyrrolidin-3-yl}benzoic acid
• IUPAC传统名: 2-{1-[3-(pyridin-3-yl)propanoyl]pyrrolidin-3-yl}benzoic acid
• 别名: 2-{1-[3-(3-pyridinyl)propanoyl]-3-pyrrolidinyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.8415928
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.54272723
• LogD (pH = 7.4): -1.0559202
• Log P: 1.1051713
• 摩尔折射率: 90.7891 cm^3
• 极化性: 34.71713 Å^3
• 极化表面积: 70.5 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: 2.17
• LOG S: -2.12
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 5