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

• ChemBase编号: 509896
• 分子式: C21H37N3O4S
• 平均质量: 427.60118
• 单一同位素质量: 427.25047768
• SMILES: c1(S(=O)(=O)CC2CCCCC2)n(c(cn1)CN1CCC(CC1)CCO)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CCCCC1)CN1CCC(CC1)CCO
• InChI: InChI=1S/C21H37N3O4S/c1-28-14-12-24-20(16-23-10-7-18(8-11-23)9-13-25)15-22-21(24)29(26,27)17-19-5-3-2-4-6-19/h15,18-19,25H,2-14,16-17H2,1H3
• InChIKey: ORCXKWSYLNBZCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[2-cyclohexylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}piperidin-4-yl)ethan-1-ol
• IUPAC传统名: 2-(1-{[2-cyclohexylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}piperidin-4-yl)ethanol
• 别名: 2-(1-{[2-[(cyclohexylmethyl)sulfonyl]-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): 1.4085041
• LogD (pH = 7.4): 1.820331
• Log P: 1.8291806
• 摩尔折射率: 115.7324 cm^3
• 极化性: 45.767433 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.27
• LOG S: -2.43
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 9