N-(2-cycloheptylethyl)-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 494895
• 分子式: C18H32N2O3
• 平均质量: 324.45828
• 单一同位素质量: 324.24129289
• SMILES: N1(C(=O)CCC(C(=O)NCCC2CCCCCC2)C1)CCOC
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)NCCC1CCCCCC1
• InChI: InChI=1S/C18H32N2O3/c1-23-13-12-20-14-16(8-9-17(20)21)18(22)19-11-10-15-6-4-2-3-5-7-15/h15-16H,2-14H2,1H3,(H,19,22)
• InChIKey: CQOKMAKQWVBOKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-cycloheptylethyl)-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-(2-cycloheptylethyl)-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxamide
• 别名: N-(2-cycloheptylethyl)-1-(2-methoxyethyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.9825115
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7625121
• LogD (pH = 7.4): 1.7625122
• Log P: 1.7625122
• 摩尔折射率: 90.6279 cm^3
• 极化性: 35.542763 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 2.97
• LOG S: -2.71
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6