1-{[5-(3,6-dimethylpyrazin-2-yl)-2-hydroxyphenyl]methyl}piperidin-3-ol

• ChemBase编号: 331303
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(nc(cnc1C)C)c1cc(CN2CC(O)CCC2)c(cc1)O
• Canonical SMILES: OC1CCCN(C1)Cc1cc(ccc1O)c1nc(C)cnc1C
• InChI: InChI=1S/C18H23N3O2/c1-12-9-19-13(2)18(20-12)14-5-6-17(23)15(8-14)10-21-7-3-4-16(22)11-21/h5-6,8-9,16,22-23H,3-4,7,10-11H2,1-2H3
• InChIKey: DASULEXIUPVVSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(3,6-dimethylpyrazin-2-yl)-2-hydroxyphenyl]methyl}piperidin-3-ol
• IUPAC传统名: 1-{[5-(3,6-dimethylpyrazin-2-yl)-2-hydroxyphenyl]methyl}piperidin-3-ol
• 别名: 1-[5-(3,6-dimethyl-2-pyrazinyl)-2-hydroxybenzyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 7.7842135
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8529459
• LogD (pH = 7.4): -0.316086
• Log P: 0.07922828
• 摩尔折射率: 89.7185 cm^3
• 极化性: 36.090557 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.83
• LOG S: -2.94
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 3