1-(2,2-dimethylpropyl)-3-hydroxy-3-({[(5-methylpyrazin-2-yl)methyl]amino}methyl)piperidin-2-one

• ChemBase编号: 751694
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: C1(=O)N(CC(C)(C)C)CCCC1(O)CNCc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)CNCC1(O)CCCN(C1=O)CC(C)(C)C
• InChI: InChI=1S/C17H28N4O2/c1-13-8-20-14(10-19-13)9-18-11-17(23)6-5-7-21(15(17)22)12-16(2,3)4/h8,10,18,23H,5-7,9,11-12H2,1-4H3
• InChIKey: PZJXTGMQWUZHCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-({[(5-methylpyrazin-2-yl)methyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-({[(5-methylpyrazin-2-yl)methyl]amino}methyl)piperidin-2-one
• 别名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-({[(5-methyl-2-pyrazinyl)methyl]amino}methyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.450869
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7162646
• LogD (pH = 7.4): -0.19036084
• Log P: 0.05339838
• 摩尔折射率: 88.4473 cm^3
• 极化性: 35.02723 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.23
• LOG S: -2.51
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6