5-oxo-1-[2-(4-phenylpiperidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 749386
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: N1(C(=O)CC(C1)C(=O)O)CCN1CCC(CC1)c1ccccc1
• Canonical SMILES: OC(=O)C1CN(C(=O)C1)CCN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C18H24N2O3/c21-17-12-16(18(22)23)13-20(17)11-10-19-8-6-15(7-9-19)14-4-2-1-3-5-14/h1-5,15-16H,6-13H2,(H,22,23)
• InChIKey: DSXRQSOCNHVDLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-1-[2-(4-phenylpiperidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: 5-oxo-1-[2-(4-phenylpiperidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid
• 别名: 5-oxo-1-[2-(4-phenylpiperidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0968976
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4247779
• LogD (pH = 7.4): -1.4346219
• Log P: -1.4159598
• 摩尔折射率: 88.0452 cm^3
• 极化性: 34.14337 Å^3
• 极化表面积: 60.85 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: 0.35
• LOG S: -3.12
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5