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

• ChemBase编号: 545733
• 分子式: C17H19F3N2O2
• 平均质量: 340.3401696
• 单一同位素质量: 340.13986252
• SMILES: N1(C(=O)CCC(C(=O)NC2CC2)C1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F)NC1CC1
• InChI: InChI=1S/C17H19F3N2O2/c18-17(19,20)13-3-1-2-11(8-13)9-22-10-12(4-7-15(22)23)16(24)21-14-5-6-14/h1-3,8,12,14H,4-7,9-10H2,(H,21,24)
• InChIKey: TVLGISNFTFDPAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.911698
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9519068
• LogD (pH = 7.4): 1.9519069
• Log P: 1.951907
• 摩尔折射率: 82.3579 cm^3
• 极化性: 30.84208 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.71
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4