1-[(5-methyl-4-phenyl-1H-imidazol-1-yl)methyl]cyclohexan-1-ol

• ChemBase编号: 406939
• 分子式: C17H22N2O
• 平均质量: 270.36938
• 单一同位素质量: 270.17321333
• SMILES: n1c(c(n(c1)CC1(O)CCCCC1)C)c1ccccc1
• Canonical SMILES: OC1(CCCCC1)Cn1cnc(c1C)c1ccccc1
• InChI: InChI=1S/C17H22N2O/c1-14-16(15-8-4-2-5-9-15)18-13-19(14)12-17(20)10-6-3-7-11-17/h2,4-5,8-9,13,20H,3,6-7,10-12H2,1H3
• InChIKey: IUCZIEYHLRSQSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methyl-4-phenyl-1H-imidazol-1-yl)methyl]cyclohexan-1-ol
• IUPAC传统名: 1-[(5-methyl-4-phenylimidazol-1-yl)methyl]cyclohexan-1-ol
• 别名: 1-[(5-methyl-4-phenyl-1H-imidazol-1-yl)methyl]cyclohexanol

理论计算性质

JChem

• Acid pKa: 14.336573
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6809537
• LogD (pH = 7.4): 3.3150382
• Log P: 3.344026
• 摩尔折射率: 81.0195 cm^3
• 极化性: 32.59834 Å^3
• 极化表面积: 38.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.25
• LOG S: -3.94
• 极化表面积: 38.05 Å^2
• 可自由旋转的化学键: 3