1-cyclobutanecarbonyl-N-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxamide

• ChemBase编号: 443837
• 分子式: C19H23F3N2O2
• 平均质量: 368.3933296
• 单一同位素质量: 368.17116265
• SMILES: C(c1c(CNC(=O)C2CCN(C(=O)C3CCC3)CC2)cccc1)(F)(F)F
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCC1)NCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H23F3N2O2/c20-19(21,22)16-7-2-1-4-15(16)12-23-17(25)13-8-10-24(11-9-13)18(26)14-5-3-6-14/h1-2,4,7,13-14H,3,5-6,8-12H2,(H,23,25)
• InChIKey: ZRTVSEWLNMIBBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-N-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-cyclobutanecarbonyl-N-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxamide
• 别名: 1-(cyclobutylcarbonyl)-N-[2-(trifluoromethyl)benzyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.025834
• 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: 34.475616 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