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

• ChemBase编号: 846277
• 分子式: C22H41N3O3S
• 平均质量: 427.64424
• 单一同位素质量: 427.28686319
• SMILES: c1(n(c(cn1)CN1C(CCCO)CCCC1)CCCC)S(=O)(=O)CCCC(C)C
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CCCC(C)C)CN1CCCCC1CCCO
• InChI: InChI=1S/C22H41N3O3S/c1-4-5-14-25-21(18-24-13-7-6-11-20(24)12-8-15-26)17-23-22(25)29(27,28)16-9-10-19(2)3/h17,19-20,26H,4-16,18H2,1-3H3
• InChIKey: FAMVHNNYELAVBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.972054
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1756606
• LogD (pH = 7.4): 3.7764497
• Log P: 3.7933369
• 摩尔折射率: 120.2349 cm^3
• 极化性: 47.622967 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.46
• LOG S: -3.85
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 10