3-hydroxy-1-(2-methoxyethyl)-3-{[methyl(pyrazin-2-ylmethyl)amino]methyl}piperidin-2-one

• ChemBase编号: 562146
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: C1(C(=O)N(CCC1)CCOC)(CN(Cc1nccnc1)C)O
• Canonical SMILES: CN(Cc1cnccn1)CC1(O)CCCN(C1=O)CCOC
• InChI: InChI=1S/C15H24N4O3/c1-18(11-13-10-16-5-6-17-13)12-15(21)4-3-7-19(14(15)20)8-9-22-2/h5-6,10,21H,3-4,7-9,11-12H2,1-2H3
• InChIKey: SYPZOYNACRCCKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-(2-methoxyethyl)-3-{[methyl(pyrazin-2-ylmethyl)amino]methyl}piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-(2-methoxyethyl)-3-{[methyl(pyrazin-2-ylmethyl)amino]methyl}piperidin-2-one
• 别名: 3-hydroxy-1-(2-methoxyethyl)-3-{[methyl(pyrazin-2-ylmethyl)amino]methyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.441904
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8253436
• LogD (pH = 7.4): -1.4960109
• Log P: -1.3642033
• 摩尔折射率: 82.0517 cm^3
• 极化性: 32.141655 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.4
• LOG S: -1.56
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 7