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

• ChemBase编号: 736765
• 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)NCCn1nccc1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F)NCCn1cccn1
• InChI: InChI=1S/C19H21F3N4O2/c20-19(21,22)16-4-1-3-14(11-16)12-25-13-15(5-6-17(25)27)18(28)23-8-10-26-9-2-7-24-26/h1-4,7,9,11,15H,5-6,8,10,12-13H2,(H,23,28)
• InChIKey: IOLXSCBIOBLFNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.928226
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7157906
• LogD (pH = 7.4): 1.7159216
• Log P: 1.7159234
• 摩尔折射率: 108.1391 cm^3
• 极化性: 36.134296 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 1.09
• LOG S: -3.01
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7