1-(1-{[2-methanesulfonyl-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}piperidin-4-yl)-3-methylbutan-1-ol

• ChemBase编号: 545498
• 分子式: C19H35N3O4S
• 平均质量: 401.5639
• 单一同位素质量: 401.23482762
• SMILES: c1(n(c(cn1)CN1CCC(C(CC(C)C)O)CC1)CCCOC)S(=O)(=O)C
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C)CN1CCC(CC1)C(CC(C)C)O
• InChI: InChI=1S/C19H35N3O4S/c1-15(2)12-18(23)16-6-9-21(10-7-16)14-17-13-20-19(27(4,24)25)22(17)8-5-11-26-3/h13,15-16,18,23H,5-12,14H2,1-4H3
• InChIKey: CEJLUKSIQDXSLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[2-methanesulfonyl-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}piperidin-4-yl)-3-methylbutan-1-ol
• IUPAC传统名: 1-(1-{[2-methanesulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl}piperidin-4-yl)-3-methylbutan-1-ol
• 别名: 1-(1-{[1-(3-methoxypropyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-4-piperidinyl)-3-methyl-1-butanol

理论计算性质

JChem

• Acid pKa: 14.9386635
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5991805
• LogD (pH = 7.4): 0.92062294
• Log P: 0.926738
• 摩尔折射率: 108.3502 cm^3
• 极化性: 42.816093 Å^3
• 极化表面积: 84.66 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: 7
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.2
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 7