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

• ChemBase编号: 602956
• 分子式: C20H37N3O3S
• 平均质量: 399.59108
• 单一同位素质量: 399.25556306
• SMILES: c1(n(c(cn1)CN1CCC(CC1)CO)CCCC)S(=O)(=O)CCCC(C)C
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CCCC(C)C)CN1CCC(CC1)CO
• InChI: InChI=1S/C20H37N3O3S/c1-4-5-10-23-19(15-22-11-8-18(16-24)9-12-22)14-21-20(23)27(25,26)13-6-7-17(2)3/h14,17-18,24H,4-13,15-16H2,1-3H3
• InChIKey: IUQGORPQYPYQNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.467189
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4880137
• LogD (pH = 7.4): 2.7695613
• Log P: 2.7746437
• 摩尔折射率: 111.1627 cm^3
• 极化性: 43.943703 Å^3
• 极化表面积: 75.43 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: 1
• Log P: 3.4
• LOG S: -3.02
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 8