5-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidine-1-carbonyl]-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 715215
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: c1(C(=O)N2CC(CO)(CCC2)CCOC)cc(c(=O)[nH]c1C)C#N
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)c1cc(C#N)c(=O)[nH]c1C
• InChI: InChI=1S/C17H23N3O4/c1-12-14(8-13(9-18)15(22)19-12)16(23)20-6-3-4-17(10-20,11-21)5-7-24-2/h8,21H,3-7,10-11H2,1-2H3,(H,19,22)
• InChIKey: SVRHIZDUNRRUAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidine-1-carbonyl]-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 5-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidine-1-carbonyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
• 别名: 5-{[3-(hydroxymethyl)-3-(2-methoxyethyl)-1-piperidinyl]carbonyl}-6-methyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

理论计算性质

JChem

• Acid pKa: 6.8752174
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9460137
• LogD (pH = 7.4): -1.428004
• Log P: -0.9301582
• 摩尔折射率: 90.6001 cm^3
• 极化性: 33.73601 Å^3
• 极化表面积: 102.66 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: 5
• 质子供体: 2
• Log P: -1.37
• LOG S: -2.04
• 极化表面积: 106.42 Å^2
• 可自由旋转的化学键: 5