6-oxo-N-[2-(1H-pyrazol-4-yl)ethyl]-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 784764
• 分子式: C19H21F3N4O2
• 平均质量: 394.3908496
• 单一同位素质量: 394.16166059
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCc1c[nH]nc1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F)NCCc1c[nH]nc1
• InChI: InChI=1S/C19H21F3N4O2/c20-19(21,22)16-3-1-2-13(8-16)11-26-12-15(4-5-17(26)27)18(28)23-7-6-14-9-24-25-10-14/h1-3,8-10,15H,4-7,11-12H2,(H,23,28)(H,24,25)
• InChIKey: BNRYXUSIHPYDDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-N-[2-(1H-pyrazol-4-yl)ethyl]-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 6-oxo-N-[2-(1H-pyrazol-4-yl)ethyl]-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• 别名: 6-oxo-N-[2-(1H-pyrazol-4-yl)ethyl]-1-[3-(trifluoromethyl)benzyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.802447
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8035197
• LogD (pH = 7.4): 1.8036588
• Log P: 1.8036608
• 摩尔折射率: 98.2017 cm^3
• 极化性: 36.13304 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 1.36
• LOG S: -4.32
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6