2-[2-(2-oxopyrrolidin-1-yl)ethyl]-N-(2-phenylethyl)piperidine-1-carboxamide

• ChemBase编号: 767873
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C(=O)NCCc2ccccc2)C(CCN2C(=O)CCC2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCN1CCCC1=O)NCCc1ccccc1
• InChI: InChI=1S/C20H29N3O2/c24-19-10-6-14-22(19)16-12-18-9-4-5-15-23(18)20(25)21-13-11-17-7-2-1-3-8-17/h1-3,7-8,18H,4-6,9-16H2,(H,21,25)
• InChIKey: ZALYPIQNZXRRGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-oxopyrrolidin-1-yl)ethyl]-N-(2-phenylethyl)piperidine-1-carboxamide
• IUPAC传统名: 2-[2-(2-oxopyrrolidin-1-yl)ethyl]-N-(2-phenylethyl)piperidine-1-carboxamide
• 别名: 2-[2-(2-oxo-1-pyrrolidinyl)ethyl]-N-(2-phenylethyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.528335
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.762963
• LogD (pH = 7.4): 1.7629634
• Log P: 1.7629634
• 摩尔折射率: 99.0635 cm^3
• 极化性: 38.204014 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.95
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6