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

• ChemBase编号: 712273
• 分子式: C24H29N3O
• 平均质量: 375.50656
• 单一同位素质量: 375.23106256
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1cc(ccc1)C)CN1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)Cc1cn(nc1c1cccc(c1)C)c1ccc(cc1)C
• InChI: InChI=1S/C24H29N3O/c1-18-6-8-23(9-7-18)27-16-22(15-26-12-10-20(17-28)11-13-26)24(25-27)21-5-3-4-19(2)14-21/h3-9,14,16,20,28H,10-13,15,17H2,1-2H3
• InChIKey: BHRQFEKJMCPADU-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-4-yl)methanol
• IUPAC传统名: (1-{[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}piperidin-4-yl)methanol
• 别名: (1-{[3-(3-methylphenyl)-1-(4-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): 1.7391174
• LogD (pH = 7.4): 3.4073067
• Log P: 4.83904
• 摩尔折射率: 116.3513 cm^3
• 极化性: 46.299015 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: -5.35
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5