(1-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methanol

• ChemBase编号: 771398
• 分子式: C24H29N3O
• 平均质量: 375.50656
• 单一同位素质量: 375.23106256
• SMILES: n1(nc(c(c1)CN1CC(CO)CCC1)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: OCC1CCCN(C1)Cc1cn(nc1c1ccccc1)c1cc(C)ccc1C
• InChI: InChI=1S/C24H29N3O/c1-18-10-11-19(2)23(13-18)27-16-22(15-26-12-6-7-20(14-26)17-28)24(25-27)21-8-4-3-5-9-21/h3-5,8-11,13,16,20,28H,6-7,12,14-15,17H2,1-2H3
• InChIKey: FCIRKEGGDHQIHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methanol
• IUPAC传统名: (1-{[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}piperidin-3-yl)methanol
• 别名: (1-{[1-(2,5-dimethylphenyl)-3-phenyl-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): 1.7030602
• LogD (pH = 7.4): 3.3170352
• Log P: 4.8805966
• 摩尔折射率: 116.2525 cm^3
• 极化性: 46.300175 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: 4.55
• LOG S: -5.37
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5