N-(3-ethylphenyl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 759392
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: C(=O)(N1C(CCN2C(=O)CCC2)CCCC1)Nc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)NC(=O)N1CCCCC1CCN1CCCC1=O
• InChI: InChI=1S/C20H29N3O2/c1-2-16-7-5-8-17(15-16)21-20(25)23-13-4-3-9-18(23)11-14-22-12-6-10-19(22)24/h5,7-8,15,18H,2-4,6,9-14H2,1H3,(H,21,25)
• InChIKey: UPNVZMBUPQOCSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethylphenyl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N-(3-ethylphenyl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxamide
• 别名: N-(3-ethylphenyl)-2-[2-(2-oxo-1-pyrrolidinyl)ethyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.396234
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7253876
• LogD (pH = 7.4): 2.725387
• Log P: 2.7253876
• 摩尔折射率: 100.8965 cm^3
• 极化性: 38.114525 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.87
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5