1-cyclobutanecarbonyl-N-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxamide

• ChemBase编号: 826402
• 分子式: C19H23F3N2O2
• 平均质量: 368.3933296
• 单一同位素质量: 368.17116265
• SMILES: C(c1cc(CNC(=O)C2CCN(C(=O)C3CCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCC1)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H23F3N2O2/c20-19(21,22)16-6-1-3-13(11-16)12-23-17(25)14-7-9-24(10-8-14)18(26)15-4-2-5-15/h1,3,6,11,14-15H,2,4-5,7-10,12H2,(H,23,25)
• InChIKey: UWIRTJFPDPGEPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-N-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-cyclobutanecarbonyl-N-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxamide
• 别名: 1-(cyclobutylcarbonyl)-N-[3-(trifluoromethyl)benzyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.026423
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.733594
• LogD (pH = 7.4): 2.7335942
• Log P: 2.7335944
• 摩尔折射率: 91.9466 cm^3
• 极化性: 34.47561 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: 2.24
• LOG S: -3.8
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5