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

• ChemBase编号: 671750
• 分子式: C21H32N4O3S
• 平均质量: 420.56878
• 单一同位素质量: 420.2195119
• SMILES: c1(n(c(cn1)CN1C(CCc2ncccc2)CCCC1)CCOC)S(=O)(=O)CC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC)CN1CCCCC1CCc1ccccn1
• InChI: InChI=1S/C21H32N4O3S/c1-3-29(26,27)21-23-16-20(25(21)14-15-28-2)17-24-13-7-5-9-19(24)11-10-18-8-4-6-12-22-18/h4,6,8,12,16,19H,3,5,7,9-11,13-15,17H2,1-2H3
• InChIKey: NUBMHWCXYPPXNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.792173
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1472774
• LogD (pH = 7.4): 1.9241029
• Log P: 1.9505097
• 摩尔折射率: 114.7158 cm^3
• 极化性: 45.274105 Å^3
• 极化表面积: 77.32 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: 0
• Log P: 2.06
• LOG S: -1.11
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 8