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

• ChemBase编号: 711525
• 分子式: C12H22N4OS
• 平均质量: 270.39428
• 单一同位素质量: 270.15143234
• SMILES: c1(n(ccn1)C)SCCNCC1(O)CNCCC1
• Canonical SMILES: Cn1ccnc1SCCNCC1(O)CCCNC1
• InChI: InChI=1S/C12H22N4OS/c1-16-7-5-15-11(16)18-8-6-14-10-12(17)3-2-4-13-9-12/h5,7,13-14,17H,2-4,6,8-10H2,1H3
• InChIKey: HCYNJHJETUWMHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}amino)methyl]piperidin-3-ol
• IUPAC传统名: 3-[({2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}amino)methyl]piperidin-3-ol
• 别名: 3-[({2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}amino)methyl]piperidin-3-ol

理论计算性质

JChem

• LogD (pH = 5.5): -5.3015203
• LogD (pH = 7.4): -2.7821887
• Log P: 0.10165799
• 摩尔折射率: 75.1868 cm^3
• 极化性: 29.646732 Å^3
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.059524
• 质子受体: 4
• 质子供体: 3

Provided by Chembridge

• Log P: 0.13
• LOG S: -0.28
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 3