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

• ChemBase编号: 535057
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: N1(C(=O)CCc2cnccc2)CC(Cc2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)Cc1ccc(cc1)C(=O)O)CCc1cccnc1
• InChI: InChI=1S/C20H22N2O3/c23-19(8-5-16-2-1-10-21-13-16)22-11-9-17(14-22)12-15-3-6-18(7-4-15)20(24)25/h1-4,6-7,10,13,17H,5,8-9,11-12,14H2,(H,24,25)
• InChIKey: WAKPDSFVRLJHDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0122747
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1040738
• LogD (pH = 7.4): -0.5304701
• Log P: 1.6041778
• 摩尔折射率: 95.3901 cm^3
• 极化性: 36.557064 Å^3
• 极化表面积: 70.5 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: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -2.6
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 6