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

• ChemBase编号: 391449
• 分子式: C23H23F3N4O
• 平均质量: 428.4501296
• 单一同位素质量: 428.18239604
• SMILES: C(c1c(CN2CCC(C(=O)Nc3ccc(n4nccc4)cc3)CC2)cccc1)(F)(F)F
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccccc1C(F)(F)F)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C23H23F3N4O/c24-23(25,26)21-5-2-1-4-18(21)16-29-14-10-17(11-15-29)22(31)28-19-6-8-20(9-7-19)30-13-3-12-27-30/h1-9,12-13,17H,10-11,14-16H2,(H,28,31)
• InChIKey: DGDRVMKROYKGNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.208531
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0076892
• LogD (pH = 7.4): 3.7591112
• Log P: 4.385722
• 摩尔折射率: 115.5953 cm^3
• 极化性: 42.82827 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 4.32
• LOG S: -5.98
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5