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

• ChemBase编号: 382890
• 分子式: C20H33N3O3
• 平均质量: 363.49432
• 单一同位素质量: 363.25219193
• SMILES: C(=O)(C1CN(C(=O)CC1)CCCN1C(=O)CCC1)N(C1CCCCC1)C
• Canonical SMILES: O=C(N(C1CCCCC1)C)C1CCC(=O)N(C1)CCCN1CCCC1=O
• InChI: InChI=1S/C20H33N3O3/c1-21(17-7-3-2-4-8-17)20(26)16-10-11-19(25)23(15-16)14-6-13-22-12-5-9-18(22)24/h16-17H,2-15H2,1H3
• InChIKey: YLUIRXITVSUTTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.43946767
• LogD (pH = 7.4): 0.439469
• Log P: 0.439469
• 摩尔折射率: 100.5223 cm^3
• 极化性: 39.025826 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 1.25
• LOG S: -0.87
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6