6-oxo-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 417011
• 分子式: C20H21F3N2O2
• 平均质量: 378.3881496
• 单一同位素质量: 378.15551258
• SMILES: N1(C(=O)CCC(C(=O)N(CC#C)CC=C)C1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: C=CCN(C(=O)C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F)CC#C
• InChI: InChI=1S/C20H21F3N2O2/c1-3-10-24(11-4-2)19(27)16-8-9-18(26)25(14-16)13-15-6-5-7-17(12-15)20(21,22)23/h1,4-7,12,16H,2,8-11,13-14H2
• InChIKey: LOKCITVBZMQROW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 6-oxo-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• 别名: N-allyl-6-oxo-N-2-propyn-1-yl-1-[3-(trifluoromethyl)benzyl]-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6693513
• LogD (pH = 7.4): 2.6693513
• Log P: 2.6693513
• 摩尔折射率: 96.7863 cm^3
• 极化性: 35.67523 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.15
• LOG S: -3.79
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7