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

• ChemBase编号: 688998
• 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)CN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)Cc1cn(nc1c1ccc(cc1)C1CCCCC1)C
• InChI: InChI=1S/C23H33N3O/c1-25-15-22(16-26-13-5-6-18(14-26)17-27)23(24-25)21-11-9-20(10-12-21)19-7-3-2-4-8-19/h9-12,15,18-19,27H,2-8,13-14,16-17H2,1H3
• InChIKey: ORSMSWDUZZRTDP-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-3-yl)methanol
• IUPAC传统名: (1-{[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl}piperidin-3-yl)methanol
• 别名: (1-{[3-(4-cyclohexylphenyl)-1-methyl-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): 1.1345265
• LogD (pH = 7.4): 2.749592
• Log P: 4.310785
• 摩尔折射率: 122.9034 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: -5.35
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5