1-cyclobutanecarbonyl-N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxamide

• ChemBase编号: 562536
• 分子式: C19H22F4N2O2
• 平均质量: 386.3837928
• 单一同位素质量: 386.16174083
• SMILES: C(c1cc(cc(c1)CNC(=O)C1CCN(C(=O)C2CCC2)CC1)F)(F)(F)F
• Canonical SMILES: Fc1cc(CNC(=O)C2CCN(CC2)C(=O)C2CCC2)cc(c1)C(F)(F)F
• InChI: InChI=1S/C19H22F4N2O2/c20-16-9-12(8-15(10-16)19(21,22)23)11-24-17(26)13-4-6-25(7-5-13)18(27)14-2-1-3-14/h8-10,13-14H,1-7,11H2,(H,24,26)
• InChIKey: YSTNCLUAZHABBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-cyclobutanecarbonyl-N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxamide
• 别名: 1-(cyclobutylcarbonyl)-N-[3-fluoro-5-(trifluoromethyl)benzyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.386736
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8762958
• LogD (pH = 7.4): 2.8762958
• Log P: 2.8762963
• 摩尔折射率: 92.163 cm^3
• 极化性: 34.28015 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: 2.14
• LOG S: -3.84
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5