1-(2-methoxyethyl)-6-oxo-N-{[3-(trifluoromethoxy)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 319136
• 分子式: C17H21F3N2O4
• 平均质量: 374.3548496
• 单一同位素质量: 374.14534182
• SMILES: N1(C(=O)CCC(C(=O)NCc2cc(OC(F)(F)F)ccc2)C1)CCOC
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)NCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C17H21F3N2O4/c1-25-8-7-22-11-13(5-6-15(22)23)16(24)21-10-12-3-2-4-14(9-12)26-17(18,19)20/h2-4,9,13H,5-8,10-11H2,1H3,(H,21,24)
• InChIKey: WXQZDNGCSKZBKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-6-oxo-N-{[3-(trifluoromethoxy)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(2-methoxyethyl)-6-oxo-N-{[3-(trifluoromethoxy)phenyl]methyl}piperidine-3-carboxamide
• 别名: 1-(2-methoxyethyl)-6-oxo-N-[3-(trifluoromethoxy)benzyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.777086
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.99263
• LogD (pH = 7.4): 1.9926299
• Log P: 1.99263
• 摩尔折射率: 83.2868 cm^3
• 极化性: 33.073185 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -2.83
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6