1-(cyclohexylmethyl)-N-ethyl-N-(2-methylprop-2-en-1-yl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 518477
• 分子式: C19H32N2O2
• 平均质量: 320.46958
• 单一同位素质量: 320.24637827
• SMILES: N1(C(=O)CCC(C(=O)N(CC(=C)C)CC)C1)CC1CCCCC1
• Canonical SMILES: CCN(C(=O)C1CCC(=O)N(C1)CC1CCCCC1)CC(=C)C
• InChI: InChI=1S/C19H32N2O2/c1-4-20(12-15(2)3)19(23)17-10-11-18(22)21(14-17)13-16-8-6-5-7-9-16/h16-17H,2,4-14H2,1,3H3
• InChIKey: ZFGGNBZYDLOLIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-ethyl-N-(2-methylprop-2-en-1-yl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-ethyl-N-(2-methylprop-2-en-1-yl)-6-oxopiperidine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-ethyl-N-(2-methyl-2-propen-1-yl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.553398
• LogD (pH = 7.4): 2.5533993
• Log P: 2.5533993
• 摩尔折射率: 93.3954 cm^3
• 极化性: 36.44004 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.53
• LOG S: -2.7
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5