3-[({[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}amino)methyl]piperidin-3-ol

• ChemBase编号: 689534
• 分子式: C12H22N4OS
• 平均质量: 270.39428
• 单一同位素质量: 270.15143234
• SMILES: c1(n(c(cn1)CNCC1(O)CNCCC1)C)SC
• Canonical SMILES: CSc1ncc(n1C)CNCC1(O)CCCNC1
• InChI: InChI=1S/C12H22N4OS/c1-16-10(7-15-11(16)18-2)6-14-9-12(17)4-3-5-13-8-12/h7,13-14,17H,3-6,8-9H2,1-2H3
• InChIKey: RMLDDKWHLZDOPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}amino)methyl]piperidin-3-ol
• IUPAC传统名: 3-[({[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}amino)methyl]piperidin-3-ol
• 别名: 3-[({[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}amino)methyl]piperidin-3-ol

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.05879
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.4428005
• LogD (pH = 7.4): -2.2989066
• Log P: 0.20409678
• 摩尔折射率: 75.3847 cm^3
• 极化性: 29.642778 Å^3
• 极化表面积: 62.11 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 3
• Log P: -0.18
• LOG S: -0.01
• 极化表面积: 62.11 Å^2