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

• ChemBase编号: 331114
• 分子式: C23H25F2N3O
• 平均质量: 397.4609064
• 单一同位素质量: 397.19656888
• SMILES: n1(nc(c(c1)CN1CCC(CC1)OC)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: COC1CCN(CC1)Cc1cn(nc1c1ccccc1C)c1ccc(cc1F)F
• InChI: InChI=1S/C23H25F2N3O/c1-16-5-3-4-6-20(16)23-17(14-27-11-9-19(29-2)10-12-27)15-28(26-23)22-8-7-18(24)13-21(22)25/h3-8,13,15,19H,9-12,14H2,1-2H3
• InChIKey: WTIKKPGNJOTUNK-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-methoxypiperidine
• IUPAC传统名: 1-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}-4-methoxypiperidine
• 别名: 1-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-methoxypiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.755908
• LogD (pH = 7.4): 3.4559426
• Log P: 4.793548
• 摩尔折射率: 111.6761 cm^3
• 极化性: 43.797466 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.26
• LOG S: -4.85
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4