N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 750620
• 分子式: C21H23F3N4O2
• 平均质量: 420.4281296
• 单一同位素质量: 420.17731066
• SMILES: N1(C(=O)CCC(C(=O)NCc2n[nH]c3c2CCC3)C1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C21H23F3N4O2/c22-21(23,24)15-4-1-3-13(9-15)11-28-12-14(7-8-19(28)29)20(30)25-10-18-16-5-2-6-17(16)26-27-18/h1,3-4,9,14H,2,5-8,10-12H2,(H,25,30)(H,26,27)
• InChIKey: XHUVOGGACYIHAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• 别名: 6-oxo-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-1-[3-(trifluoromethyl)benzyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.622328
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.368138
• LogD (pH = 7.4): 2.368247
• Log P: 2.3682506
• 摩尔折射率: 105.8372 cm^3
• 极化性: 38.919254 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.97
• LOG S: -4.95
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5