1-[1-(5-hydroxypyridine-2-carbonyl)piperidin-3-yl]pyrrolidin-2-one

• ChemBase编号: 750550
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: N1(C(=O)c2ncc(cc2)O)CC(N2C(=O)CCC2)CCC1
• Canonical SMILES: Oc1ccc(nc1)C(=O)N1CCCC(C1)N1CCCC1=O
• InChI: InChI=1S/C15H19N3O3/c19-12-5-6-13(16-9-12)15(21)17-7-1-3-11(10-17)18-8-2-4-14(18)20/h5-6,9,11,19H,1-4,7-8,10H2
• InChIKey: SFLVBWWUJGRDJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(5-hydroxypyridine-2-carbonyl)piperidin-3-yl]pyrrolidin-2-one
• IUPAC传统名: 1-[1-(5-hydroxypyridine-2-carbonyl)piperidin-3-yl]pyrrolidin-2-one
• 别名: 1-{1-[(5-hydroxypyridin-2-yl)carbonyl]piperidin-3-yl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 7.8222356
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.07192139
• LogD (pH = 7.4): -0.06211987
• Log P: 0.07395718
• 摩尔折射率: 76.7786 cm^3
• 极化性: 29.25105 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.41
• LOG S: -2.27
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 2