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

• ChemBase编号: 398583
• 分子式: C19H28N4O4S
• 平均质量: 408.51502
• 单一同位素质量: 408.1831264
• SMILES: c1(n(c(cn1)CN1CCC(Oc2cnccc2)CC1)CCOC)S(=O)(=O)CC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC)CN1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C19H28N4O4S/c1-3-28(24,25)19-21-13-16(23(19)11-12-26-2)15-22-9-6-17(7-10-22)27-18-5-4-8-20-14-18/h4-5,8,13-14,17H,3,6-7,9-12,15H2,1-2H3
• InChIKey: MJDCAFHLWDJLHL-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]pyridine
• IUPAC传统名: 3-[(1-{[2-(ethanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}piperidin-4-yl)oxy]pyridine
• 别名: 3-[(1-{[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4-piperidinyl)oxy]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): 0.15584826
• LogD (pH = 7.4): 0.35788733
• Log P: 0.36096874
• 摩尔折射率: 107.343 cm^3
• 极化性: 42.37505 Å^3
• 极化表面积: 86.55 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: 8
• 质子供体: 0
• Log P: 0.83
• LOG S: -0.42
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 7