1-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-4,4-difluoropiperidine

• ChemBase编号: 547018
• 分子式: C22H21F4N3
• 平均质量: 403.4158528
• 单一同位素质量: 403.16716057
• SMILES: n1(nc(c(c1)CN1CCC(CC1)(F)F)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1cc(c(n1)c1ccccc1C)CN1CCC(CC1)(F)F
• InChI: InChI=1S/C22H21F4N3/c1-15-4-2-3-5-18(15)21-16(13-28-10-8-22(25,26)9-11-28)14-29(27-21)20-7-6-17(23)12-19(20)24/h2-7,12,14H,8-11,13H2,1H3
• InChIKey: JJANTIMSLYZROO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-4,4-difluoropiperidine
• IUPAC传统名: 1-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}-4,4-difluoropiperidine
• 别名: 1-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-4,4-difluoropiperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4732683
• LogD (pH = 7.4): 5.2325535
• Log P: 5.9020863
• 摩尔折射率: 104.8032 cm^3
• 极化性: 40.67135 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: 4.33
• LOG S: -4.83
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4