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

• ChemBase编号: 379219
• 分子式: C18H31N3O3S
• 平均质量: 369.52204
• 单一同位素质量: 369.20861287
• SMILES: c1(S(=O)(=O)CC2CCC2)n(c(cn1)CN1CCC(CC1)O)CCCC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC1CCC1)CN1CCC(CC1)O
• InChI: InChI=1S/C18H31N3O3S/c1-2-3-9-21-16(13-20-10-7-17(22)8-11-20)12-19-18(21)25(23,24)14-15-5-4-6-15/h12,15,17,22H,2-11,13-14H2,1H3
• InChIKey: ITAQZNJFXIXZEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-butyl-2-cyclobutylmethanesulfonyl-1H-imidazol-5-yl)methyl]piperidin-4-ol
• IUPAC传统名: 1-[(3-butyl-2-cyclobutylmethanesulfonylimidazol-4-yl)methyl]piperidin-4-ol
• 别名: 1-({1-butyl-2-[(cyclobutylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)-4-piperidinol

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 1.8
• LOG S: -2.23
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6

JChem

• LogD (pH = 5.5): 1.3202845
• LogD (pH = 7.4): 1.481211
• Log P: 1.4837021
• 摩尔折射率: 99.8645 cm^3
• 极化性: 39.544567 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.179252
• 质子受体: 5
• 质子供体: 1