5-[4-(4-hydroxypiperidin-1-yl)piperidine-1-carbonyl]-4-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 658684
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(c(c(c(=O)[nH]c1)C#N)C)C(=O)N1CCC(N2CCC(CC2)O)CC1
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)C(=O)c1c[nH]c(=O)c(c1C)C#N
• InChI: InChI=1S/C18H24N4O3/c1-12-15(10-19)17(24)20-11-16(12)18(25)22-6-2-13(3-7-22)21-8-4-14(23)5-9-21/h11,13-14,23H,2-9H2,1H3,(H,20,24)
• InChIKey: MCBJRDJZNMWQMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(4-hydroxypiperidin-1-yl)piperidine-1-carbonyl]-4-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 5-[4-(4-hydroxypiperidin-1-yl)piperidine-1-carbonyl]-4-methyl-2-oxo-1H-pyridine-3-carbonitrile
• 别名: 5-[(4-hydroxy-1,4'-bipiperidin-1'-yl)carbonyl]-4-methyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

理论计算性质

JChem

• Acid pKa: 7.001925
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.2247868
• LogD (pH = 7.4): -2.91814
• Log P: -2.7884746
• 摩尔折射率: 94.1711 cm^3
• 极化性: 35.65585 Å^3
• 极化表面积: 96.67 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: 5
• 质子供体: 2
• Log P: -1.44
• LOG S: -2.06
• 极化表面积: 100.43 Å^2
• 可自由旋转的化学键: 2