2-{1-cyclohexyl-4-[(1-ethyl-1H-imidazol-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 612748
• 分子式: C18H32N4O
• 平均质量: 320.47288
• 单一同位素质量: 320.25761166
• SMILES: N1(C(CN(Cc2n(ccn2)CC)CC1)CCO)C1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1nccn1CC
• InChI: InChI=1S/C18H32N4O/c1-2-21-10-9-19-18(21)15-20-11-12-22(17(14-20)8-13-23)16-6-4-3-5-7-16/h9-10,16-17,23H,2-8,11-15H2,1H3
• InChIKey: OCGINQYBWIYZOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-cyclohexyl-4-[(1-ethyl-1H-imidazol-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-cyclohexyl-4-[(1-ethylimidazol-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-cyclohexyl-4-[(1-ethyl-1H-imidazol-2-yl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.178088
• LogD (pH = 7.4): -0.30847982
• Log P: 1.5258379
• 摩尔折射率: 94.42 cm^3
• 极化性: 36.898884 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.31
• LOG S: -1.7
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5