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

• ChemBase编号: 770165
• 分子式: C23H26FN3O
• 平均质量: 379.4704432
• 单一同位素质量: 379.20599069
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1ccc(cc1)F)CN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)Cc1cn(nc1c1ccc(cc1)F)c1ccc(cc1)C
• InChI: InChI=1S/C23H26FN3O/c1-17-4-10-22(11-5-17)27-15-20(14-26-12-2-3-18(13-26)16-28)23(25-27)19-6-8-21(24)9-7-19/h4-11,15,18,28H,2-3,12-14,16H2,1H3
• InChIKey: IEWBYSDEZIQCNQ-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}piperidin-3-yl)methanol
• IUPAC传统名: (1-{[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}piperidin-3-yl)methanol
• 别名: (1-{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-3-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.431447
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4198022
• LogD (pH = 7.4): 3.093621
• Log P: 4.509877
• 摩尔折射率: 111.4277 cm^3
• 极化性: 44.09773 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: -5.49
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5