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

• ChemBase编号: 572894
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1cc(ccc1)C)CN1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)Cc1cn(nc1c1cccc(c1)C)c1ccc(cc1)C
• InChI: InChI=1S/C23H27N3O/c1-17-8-10-21(11-9-17)26-15-20(14-25-12-4-7-22(27)16-25)23(24-26)19-6-3-5-18(2)13-19/h3,5-6,8-11,13,15,22,27H,4,7,12,14,16H2,1-2H3
• InChIKey: UYEPWAGFYBYIBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.885853
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8577772
• LogD (pH = 7.4): 3.5811481
• Log P: 4.835842
• 摩尔折射率: 111.3125 cm^3
• 极化性: 44.452 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.76
• LOG S: -5.39
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4