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

• ChemBase编号: 548561
• 分子式: C17H21F3N2O3
• 平均质量: 358.3554496
• 单一同位素质量: 358.1504272
• SMILES: N1(C(=O)CCC(C(=O)NCc2c(C(F)(F)F)cccc2)C1)CCOC
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)NCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H21F3N2O3/c1-25-9-8-22-11-13(6-7-15(22)23)16(24)21-10-12-4-2-3-5-14(12)17(18,19)20/h2-5,13H,6-11H2,1H3,(H,21,24)
• InChIKey: KPIMJDYEOJAEMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.893717
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4393668
• LogD (pH = 7.4): 1.4393668
• Log P: 1.4393669
• 摩尔折射率: 86.1902 cm^3
• 极化性: 32.303513 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.04
• LOG S: -2.74
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5