1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-4-[(2-fluorophenyl)methyl]piperidine

• ChemBase编号: 682354
• 分子式: C17H18F3N3O
• 平均质量: 337.3395296
• 单一同位素质量: 337.14019687
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1CCC(Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C(c1ccn(n1)C(F)F)N1CCC(CC1)Cc1ccccc1F
• InChI: InChI=1S/C17H18F3N3O/c18-14-4-2-1-3-13(14)11-12-5-8-22(9-6-12)16(24)15-7-10-23(21-15)17(19)20/h1-4,7,10,12,17H,5-6,8-9,11H2
• InChIKey: UMLUDUAJGGNKFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-4-[(2-fluorophenyl)methyl]piperidine
• IUPAC传统名: 1-[1-(difluoromethyl)pyrazole-3-carbonyl]-4-[(2-fluorophenyl)methyl]piperidine
• 别名: 1-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-4-(2-fluorobenzyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8701663
• LogD (pH = 7.4): 3.8701668
• Log P: 3.8701668
• 摩尔折射率: 95.0731 cm^3
• 极化性: 30.89574 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: 1.74
• LOG S: -3.15
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4