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

• ChemBase编号: 651589
• 分子式: C19H33N3O4S
• 平均质量: 399.54802
• 单一同位素质量: 399.21917755
• SMILES: c1(n(c(cn1)CN1C(CC(=O)OCC)CCCC1)CCCC)S(=O)(=O)CC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC)CN1CCCCC1CC(=O)OCC
• InChI: InChI=1S/C19H33N3O4S/c1-4-7-12-22-17(14-20-19(22)27(24,25)6-3)15-21-11-9-8-10-16(21)13-18(23)26-5-2/h14,16H,4-13,15H2,1-3H3
• InChIKey: VQRNBIVXZXNYSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.793205
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1028097
• LogD (pH = 7.4): 2.419158
• Log P: 2.4251359
• 摩尔折射率: 106.4597 cm^3
• 极化性: 42.272987 Å^3
• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.68
• LOG S: -2.1
• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 6