1-{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-(2-methoxyethoxy)piperidine

• ChemBase编号: 669543
• 分子式: C25H30FN3O2
• 平均质量: 423.5230032
• 单一同位素质量: 423.23220544
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1ccc(cc1)F)CN1CCC(CC1)OCCOC
• Canonical SMILES: COCCOC1CCN(CC1)Cc1cn(nc1c1ccc(cc1)F)c1ccc(cc1)C
• InChI: InChI=1S/C25H30FN3O2/c1-19-3-9-23(10-4-19)29-18-21(25(27-29)20-5-7-22(26)8-6-20)17-28-13-11-24(12-14-28)31-16-15-30-2/h3-10,18,24H,11-17H2,1-2H3
• InChIKey: GXXHUPFCTINANS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5881039
• LogD (pH = 7.4): 3.2974262
• Log P: 4.603871
• 摩尔折射率: 122.5032 cm^3
• 极化性: 48.53154 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.26
• LOG S: -5.26
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 7