2-(4-{[1-(cyclohexylmethyl)-2-cyclopropylmethanesulfonyl-1H-imidazol-5-yl]methyl}piperazin-1-yl)ethan-1-ol

• ChemBase编号: 617804
• 分子式: C21H36N4O3S
• 平均质量: 424.60054
• 单一同位素质量: 424.25081203
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN1CCN(CC1)CCO)CC1CCCCC1
• Canonical SMILES: OCCN1CCN(CC1)Cc1cnc(n1CC1CCCCC1)S(=O)(=O)CC1CC1
• InChI: InChI=1S/C21H36N4O3S/c26-13-12-23-8-10-24(11-9-23)16-20-14-22-21(29(27,28)17-19-6-7-19)25(20)15-18-4-2-1-3-5-18/h14,18-19,26H,1-13,15-17H2
• InChIKey: AGUFUZPOFAZHNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[1-(cyclohexylmethyl)-2-cyclopropylmethanesulfonyl-1H-imidazol-5-yl]methyl}piperazin-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[3-(cyclohexylmethyl)-2-cyclopropylmethanesulfonylimidazol-4-yl]methyl}piperazin-1-yl)ethanol
• 别名: 2-[4-({1-(cyclohexylmethyl)-2-[(cyclopropylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)-1-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.593098
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.80263793
• LogD (pH = 7.4): 1.6350503
• Log P: 1.6684756
• 摩尔折射率: 115.753 cm^3
• 极化性: 45.863186 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.1
• LOG S: -1.11
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 9