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

• ChemBase编号: 365857
• 分子式: C17H16F3N3O2
• 平均质量: 351.3230496
• 单一同位素质量: 351.11946143
• SMILES: N1(C(=O)c2c[nH]nc2)CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)C1CCCN(C1)C(=O)c1c[nH]nc1
• InChI: InChI=1S/C17H16F3N3O2/c18-17(19,20)14-5-1-3-11(7-14)15(24)12-4-2-6-23(10-12)16(25)13-8-21-22-9-13/h1,3,5,7-9,12H,2,4,6,10H2,(H,21,22)
• InChIKey: VKAPSZUUWWTUSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.9720545
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4364944
• LogD (pH = 7.4): 2.4353745
• Log P: 2.436528
• 摩尔折射率: 86.6359 cm^3
• 极化性: 31.12857 Å^3
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.43
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3