2-(3-hydroxypiperidin-1-yl)-1-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 675274
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N1(C(=O)CN2CC(O)CCC2)CCC(c2ncncc2C)CC1
• Canonical SMILES: OC1CCCN(C1)CC(=O)N1CCC(CC1)c1ncncc1C
• InChI: InChI=1S/C17H26N4O2/c1-13-9-18-12-19-17(13)14-4-7-21(8-5-14)16(23)11-20-6-2-3-15(22)10-20/h9,12,14-15,22H,2-8,10-11H2,1H3
• InChIKey: ADPXGRCVJUCSEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypiperidin-1-yl)-1-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-hydroxypiperidin-1-yl)-1-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]ethanone
• 别名: 1-{2-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.885614
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9319097
• LogD (pH = 7.4): -0.28812078
• Log P: 0.07500819
• 摩尔折射率: 89.285 cm^3
• 极化性: 34.308327 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.15
• LOG S: -2.96
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3