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

• ChemBase编号: 473131
• 分子式: C23H25F2N3
• 平均质量: 381.4615064
• 单一同位素质量: 381.20165426
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1cc(ccc1)C)CN1CCC(CC1)(F)F
• Canonical SMILES: Cc1cccc(c1)c1nn(cc1CN1CCC(CC1)(F)F)c1ccc(cc1)C
• InChI: InChI=1S/C23H25F2N3/c1-17-6-8-21(9-7-17)28-16-20(15-27-12-10-23(24,25)11-13-27)22(26-28)19-5-3-4-18(2)14-19/h3-9,14,16H,10-13,15H2,1-2H3
• InChIKey: UJMJRHGKUOWVRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.556876
• LogD (pH = 7.4): 5.329553
• Log P: 6.1301036
• 摩尔折射率: 109.4116 cm^3
• 极化性: 43.0952 Å^3

Provided by Chembridge

• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 0
• Log P: 4.3
• LOG S: -4.64