1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-3-[4-(trifluoromethyl)benzoyl]piperidine

• ChemBase编号: 428680
• 分子式: C21H26F3N3O
• 平均质量: 393.4458496
• 单一同位素质量: 393.20279713
• SMILES: n1c(cc([nH]1)CC(C)C)CN1CC(C(=O)c2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1CCCC(C1)C(=O)c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C21H26F3N3O/c1-14(2)10-18-11-19(26-25-18)13-27-9-3-4-16(12-27)20(28)15-5-7-17(8-6-15)21(22,23)24/h5-8,11,14,16H,3-4,9-10,12-13H2,1-2H3,(H,25,26)
• InChIKey: ZIWALCUCFCYVDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-3-[4-(trifluoromethyl)benzoyl]piperidine
• IUPAC传统名: 1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-3-[4-(trifluoromethyl)benzoyl]piperidine
• 别名: {1-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-3-piperidinyl}[4-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 14.351208
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3097632
• LogD (pH = 7.4): 4.520554
• Log P: 4.6150756
• 摩尔折射率: 104.6079 cm^3
• 极化性: 38.745888 Å^3
• 极化表面积: 48.99 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: 4.97
• LOG S: -5.05
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5