N-(2,5-dimethylphenyl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 589194
• 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)Nc1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)NC(=O)N1CCCCC1CCN1CCCC1=O)C
• InChI: InChI=1S/C20H29N3O2/c1-15-8-9-16(2)18(14-15)21-20(25)23-12-4-3-6-17(23)10-13-22-11-5-7-19(22)24/h8-9,14,17H,3-7,10-13H2,1-2H3,(H,21,25)
• InChIKey: SBRRXJAWQMTORQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,5-dimethylphenyl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N-(2,5-dimethylphenyl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxamide
• 别名: N-(2,5-dimethylphenyl)-2-[2-(2-oxo-1-pyrrolidinyl)ethyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.579905
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7942402
• LogD (pH = 7.4): 2.79424
• Log P: 2.7942402
• 摩尔折射率: 101.3367 cm^3
• 极化性: 38.038612 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.81
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4