3-(3-hydroxypiperidine-1-carbonyl)-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 557814
• 分子式: C13H18N2O3
• 平均质量: 250.29362
• 单一同位素质量: 250.13174245
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)C(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C13H18N2O3/c1-8-6-9(2)14-12(17)11(8)13(18)15-5-3-4-10(16)7-15/h6,10,16H,3-5,7H2,1-2H3,(H,14,17)
• InChIKey: BMOVAIKDUNZXLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxypiperidine-1-carbonyl)-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-(3-hydroxypiperidine-1-carbonyl)-4,6-dimethyl-1H-pyridin-2-one
• 别名: 3-[(3-hydroxy-1-piperidinyl)carbonyl]-4,6-dimethyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.033874
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5345906
• LogD (pH = 7.4): -0.5346784
• Log P: -0.534589
• 摩尔折射率: 69.3398 cm^3
• 极化性: 25.80179 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.86
• LOG S: -1.6
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 1