N-[2-(cyclohex-1-en-1-yl)ethyl]-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 366900
• 分子式: C20H33N3O3
• 平均质量: 363.49432
• 单一同位素质量: 363.25219193
• SMILES: N1(C(=O)CCC(C(=O)NCCC2=CCCCC2)C1)CCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCN1CCOCC1)NCCC1=CCCCC1
• InChI: InChI=1S/C20H33N3O3/c24-19-7-6-18(16-23(19)11-10-22-12-14-26-15-13-22)20(25)21-9-8-17-4-2-1-3-5-17/h4,18H,1-3,5-16H2,(H,21,25)
• InChIKey: SIIQQFLURQJGGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-1-[2-(4-morpholinyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.902917
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.12037147
• LogD (pH = 7.4): 0.7248358
• Log P: 0.75948364
• 摩尔折射率: 102.927 cm^3
• 极化性: 39.78062 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 1.76
• LOG S: -1.59
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7