3-{[(1-{[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}piperidin-4-yl)oxy]methyl}pyridine

• ChemBase编号: 673332
• 分子式: C20H30N4O4S
• 平均质量: 422.5416
• 单一同位素质量: 422.19877646
• SMILES: c1(n(c(cn1)CN1CCC(CC1)OCc1cnccc1)CCOC)S(=O)(=O)CC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC)CN1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C20H30N4O4S/c1-3-29(25,26)20-22-14-18(24(20)11-12-27-2)15-23-9-6-19(7-10-23)28-16-17-5-4-8-21-13-17/h4-5,8,13-14,19H,3,6-7,9-12,15-16H2,1-2H3
• InChIKey: KAUYGGBHGYGONA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-{[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}piperidin-4-yl)oxy]methyl}pyridine
• IUPAC传统名: 3-{[(1-{[2-(ethanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}piperidin-4-yl)oxy]methyl}pyridine
• 别名: 3-{[(1-{[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4-piperidinyl)oxy]methyl}pyridine

理论计算性质

JChem

• Acid pKa: 19.792173
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.06740862
• LogD (pH = 7.4): 0.388917
• Log P: 0.39441675
• 摩尔折射率: 112.4469 cm^3
• 极化性: 44.218903 Å^3
• 极化表面积: 86.55 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: 8
• 质子供体: 0
• Log P: 0.19
• LOG S: -0.56
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 8