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

• ChemBase编号: 414734
• 分子式: C22H41N3O3S
• 平均质量: 427.64424
• 单一同位素质量: 427.28686319
• SMILES: c1(n(c(cn1)CN1CCC(CC1)C(O)CC)CCCC)S(=O)(=O)CCCC(C)C
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CCCC(C)C)CN1CCC(CC1)C(CC)O
• InChI: InChI=1S/C22H41N3O3S/c1-5-7-12-25-20(17-24-13-10-19(11-14-24)21(26)6-2)16-23-22(25)29(27,28)15-8-9-18(3)4/h16,18-19,21,26H,5-15,17H2,1-4H3
• InChIKey: AATNAKRFVPGDMM-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-4-yl)propan-1-ol
• IUPAC传统名: 1-(1-{[3-butyl-2-(4-methylpentanesulfonyl)imidazol-4-yl]methyl}piperidin-4-yl)propan-1-ol
• 别名: 1-[1-({1-butyl-2-[(4-methylpentyl)sulfonyl]-1H-imidazol-5-yl}methyl)-4-piperidinyl]-1-propanol

理论计算性质

JChem

• Acid pKa: 14.955761
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3867133
• LogD (pH = 7.4): 3.70764
• Log P: 3.713741
• 摩尔折射率: 120.1055 cm^3
• 极化性: 47.62297 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.24
• LOG S: -3.79
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 8