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

• ChemBase编号: 538047
• 分子式: C23H33N3O
• 平均质量: 367.52762
• 单一同位素质量: 367.26236269
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CN1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)Cc1cn(nc1c1ccc(cc1)C1CCCCC1)C
• InChI: InChI=1S/C23H33N3O/c1-25-15-22(16-26-13-11-18(17-27)12-14-26)23(24-25)21-9-7-20(8-10-21)19-5-3-2-4-6-19/h7-10,15,18-19,27H,2-6,11-14,16-17H2,1H3
• InChIKey: UENSZLKVFVKDBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}piperidin-4-yl)methanol
• IUPAC传统名: (1-{[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl}piperidin-4-yl)methanol
• 别名: (1-{[3-(4-cyclohexylphenyl)-1-methyl-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): 1.1813627
• LogD (pH = 7.4): 2.8564386
• Log P: 4.269228
• 摩尔折射率: 123.0022 cm^3
• 极化性: 44.44356 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: 4.23
• LOG S: -4.96
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5