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

• ChemBase编号: 700534
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: N1(C(=O)CCC(C1)(CCC=C(C)C)C)CCc1cc(ncn1)O
• Canonical SMILES: CC(=CCCC1(C)CCC(=O)N(C1)CCc1ncnc(c1)O)C
• InChI: InChI=1S/C18H27N3O2/c1-14(2)5-4-8-18(3)9-6-17(23)21(12-18)10-7-15-11-16(22)20-13-19-15/h5,11,13H,4,6-10,12H2,1-3H3,(H,19,20,22)
• InChIKey: QQSVDLYXOHDWKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.733108
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9016597
• LogD (pH = 7.4): 2.901643
• Log P: 2.901663
• 摩尔折射率: 92.1764 cm^3
• 极化性: 35.16326 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: 2.25
• LOG S: -4.9
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 6