1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propan-1-one

• ChemBase编号: 648943
• 分子式: C15H23N3O4
• 平均质量: 309.36082
• 单一同位素质量: 309.16885623
• SMILES: c1(nc(c(c(n1)C)CCC(=O)N1CC(O)(CO)CCC1)C)O
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C15H23N3O4/c1-10-12(11(2)17-14(21)16-10)4-5-13(20)18-7-3-6-15(22,8-18)9-19/h19,22H,3-9H2,1-2H3,(H,16,17,21)
• InChIKey: WQAHCVBXSDEAEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propan-1-one
• IUPAC传统名: 1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propan-1-one
• 别名: 5-{3-[3-hydroxy-3-(hydroxymethyl)-1-piperidinyl]-3-oxopropyl}-4,6-dimethyl-2-pyrimidinol

理论计算性质

JChem

• Acid pKa: 13.150981
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.5804548
• LogD (pH = 7.4): -0.5804487
• Log P: -0.5804478
• 摩尔折射率: 81.0418 cm^3
• 极化性: 31.04941 Å^3
• 极化表面积: 106.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -2.32
• LOG S: -0.78
• 极化表面积: 106.78 Å^2
• 可自由旋转的化学键: 4