(1-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)methanol

• ChemBase编号: 596220
• 分子式: C23H26FN3O
• 平均质量: 379.4704432
• 单一同位素质量: 379.20599069
• SMILES: c1(c(nn(c1)c1cc(ccc1)C)c1cc(F)ccc1)CN1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)Cc1cn(nc1c1cccc(c1)F)c1cccc(c1)C
• InChI: InChI=1S/C23H26FN3O/c1-17-4-2-7-22(12-17)27-15-20(14-26-10-8-18(16-28)9-11-26)23(25-27)19-5-3-6-21(24)13-19/h2-7,12-13,15,18,28H,8-11,14,16H2,1H3
• InChIKey: NEMYPWJTULFCQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.467189
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4705751
• LogD (pH = 7.4): 3.1869035
• Log P: 4.4683204
• 摩尔折射率: 111.5265 cm^3
• 极化性: 44.1026 Å^3
• 极化表面积: 41.29 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: 1
• Log P: 4.24
• LOG S: -5.22
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5