1-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-5-methyl-5-(4-methylpent-3-en-1-yl)piperidin-2-one

• ChemBase编号: 479012
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(C(=O)CCC(C1)(CCC=C(C)C)C)CCc1nc(nc(c1)O)C
• Canonical SMILES: CC(=CCCC1(C)CCC(=O)N(C1)CCc1cc(O)nc(n1)C)C
• InChI: InChI=1S/C19H29N3O2/c1-14(2)6-5-9-19(4)10-7-18(24)22(13-19)11-8-16-12-17(23)21-15(3)20-16/h6,12H,5,7-11,13H2,1-4H3,(H,20,21,23)
• InChIKey: PFTSQLMMOMBMNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-5-methyl-5-(4-methylpent-3-en-1-yl)piperidin-2-one
• IUPAC传统名: 1-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-5-methyl-5-(4-methylpent-3-en-1-yl)piperidin-2-one
• 别名: 1-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-5-methyl-5-(4-methylpent-3-en-1-yl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.008724
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.530132
• LogD (pH = 7.4): 3.5301347
• Log P: 3.5301452
• 摩尔折射率: 96.8008 cm^3
• 极化性: 36.927906 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -5.47
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 6