1-(cyclohexylmethyl)-6-oxo-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)piperidine-3-carboxamide

• ChemBase编号: 635349
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(C(=O)CCC(C(=O)N(CC#C)CC=C)C1)CC1CCCCC1
• Canonical SMILES: C=CCN(C(=O)C1CCC(=O)N(C1)CC1CCCCC1)CC#C
• InChI: InChI=1S/C19H28N2O2/c1-3-12-20(13-4-2)19(23)17-10-11-18(22)21(15-17)14-16-8-6-5-7-9-16/h1,4,16-17H,2,5-15H2
• InChIKey: CTSBIHHFMOXCIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-6-oxo-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-6-oxo-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)piperidine-3-carboxamide
• 别名: N-allyl-1-(cyclohexylmethyl)-6-oxo-N-2-propyn-1-yl-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1813128
• LogD (pH = 7.4): 2.181313
• Log P: 2.181313
• 摩尔折射率: 91.945 cm^3
• 极化性: 35.343075 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: 3.2
• LOG S: -2.69
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7