1-(1-benzyl-1H-pyrazole-4-carbonyl)-3-[4-(trifluoromethyl)benzoyl]piperidine

• ChemBase编号: 537794
• 分子式: C24H22F3N3O2
• 平均质量: 441.4455896
• 单一同位素质量: 441.16641162
• SMILES: c1(C(=O)N2CC(C(=O)c3ccc(C(F)(F)F)cc3)CCC2)cn(nc1)Cc1ccccc1
• Canonical SMILES: O=C(c1cnn(c1)Cc1ccccc1)N1CCCC(C1)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C24H22F3N3O2/c25-24(26,27)21-10-8-18(9-11-21)22(31)19-7-4-12-29(15-19)23(32)20-13-28-30(16-20)14-17-5-2-1-3-6-17/h1-3,5-6,8-11,13,16,19H,4,7,12,14-15H2
• InChIKey: OYSSNUWMMYLNMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-benzyl-1H-pyrazole-4-carbonyl)-3-[4-(trifluoromethyl)benzoyl]piperidine
• IUPAC传统名: 1-(1-benzylpyrazole-4-carbonyl)-3-[4-(trifluoromethyl)benzoyl]piperidine
• 别名: {1-[(1-benzyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinyl}[4-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.35041
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2846656
• LogD (pH = 7.4): 4.284677
• Log P: 4.284677
• 摩尔折射率: 126.4645 cm^3
• 极化性: 42.32707 Å^3
• 极化表面积: 55.2 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: 0
• Log P: 4.37
• LOG S: -6.52
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5