4,4-difluoro-1-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidine

• ChemBase编号: 354171
• 分子式: C22H22F3N3
• 平均质量: 385.4253896
• 单一同位素质量: 385.17658238
• SMILES: c1(c(nn(c1)c1cc(ccc1)C)c1cc(F)ccc1)CN1CCC(CC1)(F)F
• Canonical SMILES: Fc1cccc(c1)c1nn(cc1CN1CCC(CC1)(F)F)c1cccc(c1)C
• InChI: InChI=1S/C22H22F3N3/c1-16-4-2-7-20(12-16)28-15-18(14-27-10-8-22(24,25)9-11-27)21(26-28)17-5-3-6-19(23)13-17/h2-7,12-13,15H,8-11,14H2,1H3
• InChIKey: WYPGKECQVHTIBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4-difluoro-1-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidine
• IUPAC传统名: 4,4-difluoro-1-{[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl}piperidine
• 别名: 4,4-difluoro-1-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3231342
• LogD (pH = 7.4): 5.0834374
• Log P: 5.759384
• 摩尔折射率: 104.5868 cm^3
• 极化性: 40.977077 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.86
• LOG S: -4.3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4