1-{[2-(1-ethylpiperidin-3-yl)-1H-imidazol-1-yl]methyl}cyclohexan-1-ol

• ChemBase编号: 489937
• 分子式: C17H29N3O
• 平均质量: 291.43166
• 单一同位素质量: 291.23106256
• SMILES: c1(n(CC2(O)CCCCC2)ccn1)C1CN(CCC1)CC
• Canonical SMILES: CCN1CCCC(C1)c1nccn1CC1(O)CCCCC1
• InChI: InChI=1S/C17H29N3O/c1-2-19-11-6-7-15(13-19)16-18-10-12-20(16)14-17(21)8-4-3-5-9-17/h10,12,15,21H,2-9,11,13-14H2,1H3
• InChIKey: DNUVCUFDDFITBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(1-ethylpiperidin-3-yl)-1H-imidazol-1-yl]methyl}cyclohexan-1-ol
• IUPAC传统名: 1-{[2-(1-ethylpiperidin-3-yl)imidazol-1-yl]methyl}cyclohexan-1-ol
• 别名: 1-{[2-(1-ethylpiperidin-3-yl)-1H-imidazol-1-yl]methyl}cyclohexanol

理论计算性质

JChem

• Acid pKa: 14.335243
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2885215
• LogD (pH = 7.4): 0.6623966
• Log P: 2.2337952
• 摩尔折射率: 85.8672 cm^3
• 极化性: 33.45262 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: 2.11
• LOG S: -2.12
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4