1-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-3-methylpiperidin-3-ol

• ChemBase编号: 747388
• 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(O)(CCC1)C
• Canonical SMILES: Cn1nc(c(c1)CN1CCCC(C1)(C)O)c1ccc(cc1)C1CCCCC1
• InChI: InChI=1S/C23H33N3O/c1-23(27)13-6-14-26(17-23)16-21-15-25(2)24-22(21)20-11-9-19(10-12-20)18-7-4-3-5-8-18/h9-12,15,18,27H,3-8,13-14,16-17H2,1-2H3
• InChIKey: TULZPBMSTIGZOZ-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}-3-methylpiperidin-3-ol
• IUPAC传统名: 1-{[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl}-3-methylpiperidin-3-ol
• 别名: 1-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-3-methyl-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.686585
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3764875
• LogD (pH = 7.4): 2.9965467
• Log P: 4.5466065
• 摩尔折射率: 122.6016 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.28
• LOG S: -4.53
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4