1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-3,3-diphenylpiperidine

• ChemBase编号: 560953
• 分子式: C22H21F2N3O
• 平均质量: 381.4184464
• 单一同位素质量: 381.16526875
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: O=C(c1ccn(n1)C(F)F)N1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H21F2N3O/c23-21(24)27-15-12-19(25-27)20(28)26-14-7-13-22(16-26,17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-12,15,21H,7,13-14,16H2
• InChIKey: OLUFDIXOPRVDAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-3,3-diphenylpiperidine
• IUPAC传统名: 1-[1-(difluoromethyl)pyrazole-3-carbonyl]-3,3-diphenylpiperidine
• 别名: 1-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-3,3-diphenylpiperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.8726544
• LogD (pH = 7.4): 4.8726544
• Log P: 4.8726544
• 摩尔折射率: 125.1662 cm^3
• 极化性: 38.88444 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.72
• LOG S: -5.35
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4