2-(1-{[2-(cycloheptanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}piperidin-4-yl)ethan-1-ol

• ChemBase编号: 601444
• 分子式: C21H37N3O4S
• 平均质量: 427.60118
• 单一同位素质量: 427.25047768
• SMILES: c1(S(=O)(=O)C2CCCCCC2)n(c(cn1)CN1CCC(CC1)CCO)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)C1CCCCCC1)CN1CCC(CC1)CCO
• InChI: InChI=1S/C21H37N3O4S/c1-28-15-13-24-19(17-23-11-8-18(9-12-23)10-14-25)16-22-21(24)29(26,27)20-6-4-2-3-5-7-20/h16,18,20,25H,2-15,17H2,1H3
• InChIKey: FAPJDYYCSSRQHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[2-(cycloheptanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}piperidin-4-yl)ethan-1-ol
• IUPAC传统名: 2-(1-{[2-(cycloheptanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}piperidin-4-yl)ethanol
• 别名: 2-(1-{[2-(cycloheptylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4-piperidinyl)ethanol

理论计算性质

JChem

• Acid pKa: 17.086569
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6908672
• LogD (pH = 7.4): 2.102096
• Log P: 2.1109257
• 摩尔折射率: 115.5196 cm^3
• 极化性: 45.767365 Å^3
• 极化表面积: 84.66 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: 2.21
• LOG S: -2.21
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 8