1-(1-{[1-butyl-2-(4-methylpentanesulfonyl)-1H-imidazol-5-yl]methyl}piperidin-3-yl)ethan-1-one

• ChemBase编号: 666049
• 分子式: C21H37N3O3S
• 平均质量: 411.60178
• 单一同位素质量: 411.25556306
• SMILES: c1(n(c(cn1)CN1CC(C(=O)C)CCC1)CCCC)S(=O)(=O)CCCC(C)C
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CCCC(C)C)CN1CCCC(C1)C(=O)C
• InChI: InChI=1S/C21H37N3O3S/c1-5-6-12-24-20(16-23-11-7-10-19(15-23)18(4)25)14-22-21(24)28(26,27)13-8-9-17(2)3/h14,17,19H,5-13,15-16H2,1-4H3
• InChIKey: QWIKNQAAPMMPDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[1-butyl-2-(4-methylpentanesulfonyl)-1H-imidazol-5-yl]methyl}piperidin-3-yl)ethan-1-one
• IUPAC传统名: 1-(1-{[3-butyl-2-(4-methylpentanesulfonyl)imidazol-4-yl]methyl}piperidin-3-yl)ethanone
• 别名: 1-[1-({1-butyl-2-[(4-methylpentyl)sulfonyl]-1H-imidazol-5-yl}methyl)-3-piperidinyl]ethanone

理论计算性质

JChem

• Acid pKa: 18.834547
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3991113
• LogD (pH = 7.4): 3.5522788
• Log P: 3.554627
• 摩尔折射率: 114.3994 cm^3
• 极化性: 45.237755 Å^3
• 极化表面积: 72.27 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: 6
• 质子供体: 0
• Log P: 4.22
• LOG S: -2.62
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 8