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

• ChemBase编号: 476946
• 分子式: C19H35N3O3S
• 平均质量: 385.5645
• 单一同位素质量: 385.239913
• SMILES: c1(n(c(cn1)CN1CCC(CC1)O)CCCC)S(=O)(=O)CCCC(C)C
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CCCC(C)C)CN1CCC(CC1)O
• InChI: InChI=1S/C19H35N3O3S/c1-4-5-10-22-17(15-21-11-8-18(23)9-12-21)14-20-19(22)26(24,25)13-6-7-16(2)3/h14,16,18,23H,4-13,15H2,1-3H3
• InChIKey: OYUISNQMGWBSOA-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-ol
• IUPAC传统名: 1-{[3-butyl-2-(4-methylpentanesulfonyl)imidazol-4-yl]methyl}piperidin-4-ol
• 别名: 1-({1-butyl-2-[(4-methylpentyl)sulfonyl]-1H-imidazol-5-yl}methyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.179252
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1505952
• LogD (pH = 7.4): 2.3115513
• Log P: 2.3140428
• 摩尔折射率: 106.3447 cm^3
• 极化性: 42.10491 Å^3
• 极化表面积: 75.43 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: 6
• 质子供体: 1
• Log P: 2.78
• LOG S: -2.78
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 7