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

• ChemBase编号: 486730
• 分子式: C18H21F3N2O2
• 平均质量: 354.3667496
• 单一同位素质量: 354.15551258
• SMILES: N1(C(=O)CCC(C(=O)NCC(=C)C)C1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CC(=C)CNC(=O)C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H21F3N2O2/c1-12(2)9-22-17(25)14-6-7-16(24)23(11-14)10-13-4-3-5-15(8-13)18(19,20)21/h3-5,8,14H,1,6-7,9-11H2,2H3,(H,22,25)
• InChIKey: QFGQYKDYDMDKFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.005762
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4609532
• LogD (pH = 7.4): 2.4609535
• Log P: 2.4609535
• 摩尔折射率: 88.5914 cm^3
• 极化性: 33.108257 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 2.57
• LOG S: -4.14
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5