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

• ChemBase编号: 677701
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: N1(C(=O)CCC(C1)(CCC=C(C)C)C)Cc1cc(ncn1)O
• Canonical SMILES: CC(=CCCC1(C)CCC(=O)N(C1)Cc1ncnc(c1)O)C
• InChI: InChI=1S/C17H25N3O2/c1-13(2)5-4-7-17(3)8-6-16(22)20(11-17)10-14-9-15(21)19-12-18-14/h5,9,12H,4,6-8,10-11H2,1-3H3,(H,18,19,21)
• InChIKey: WPQZREAVQWVXIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.682317
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6646483
• LogD (pH = 7.4): 2.6646278
• Log P: 2.6646502
• 摩尔折射率: 87.477 cm^3
• 极化性: 33.321445 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -4.38
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5