2-{4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}-2-phenylacetic acid

• ChemBase编号: 653556
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(C(C(=O)O)c2ccccc2)CCC(CCN2C(=O)CCC2)CC1
• Canonical SMILES: OC(=O)C(c1ccccc1)N1CCC(CC1)CCN1CCCC1=O
• InChI: InChI=1S/C19H26N2O3/c22-17-7-4-11-20(17)12-8-15-9-13-21(14-10-15)18(19(23)24)16-5-2-1-3-6-16/h1-3,5-6,15,18H,4,7-14H2,(H,23,24)
• InChIKey: UZWPGXHVMBFIQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}-2-phenylacetic acid
• IUPAC传统名: {4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}(phenyl)acetic acid
• 别名: {4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}(phenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.594907
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8179402
• LogD (pH = 7.4): -0.8189292
• Log P: -0.81793797
• 摩尔折射率: 92.5442 cm^3
• 极化性: 36.05442 Å^3
• 极化表面积: 60.85 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: 1.95
• LOG S: -5.34
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6