N-cyclohexyl-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-N-(prop-2-yn-1-yl)piperidine-3-carboxamide

• ChemBase编号: 339965
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: C(=O)(C1CN(C(=O)CC1)CCCN1C(=O)CCC1)N(C1CCCCC1)CC#C
• Canonical SMILES: C#CCN(C(=O)C1CCC(=O)N(C1)CCCN1CCCC1=O)C1CCCCC1
• InChI: InChI=1S/C22H33N3O3/c1-2-13-25(19-8-4-3-5-9-19)22(28)18-11-12-21(27)24(17-18)16-7-15-23-14-6-10-20(23)26/h1,18-19H,3-17H2
• InChIKey: ZEBCXVSLYUWQGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-N-(prop-2-yn-1-yl)piperidine-3-carboxamide
• IUPAC传统名: N-cyclohexyl-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-N-(prop-2-yn-1-yl)piperidine-3-carboxamide
• 别名: N-cyclohexyl-6-oxo-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-N-2-propyn-1-yl-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6675514
• LogD (pH = 7.4): 0.66755205
• Log P: 0.66755205
• 摩尔折射率: 108.1025 cm^3
• 极化性: 41.608395 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.07
• LOG S: -1.76
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 8