5-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 697205
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c1(C(=O)N2C[C@H]([C@@](CC2)(C2CCOCC2)O)C)cc(c(=O)[nH]c1C)C#N
• Canonical SMILES: N#Cc1cc(c([nH]c1=O)C)C(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C19H25N3O4/c1-12-11-22(6-5-19(12,25)15-3-7-26-8-4-15)18(24)16-9-14(10-20)17(23)21-13(16)2/h9,12,15,25H,3-8,11H2,1-2H3,(H,21,23)/t12-,19+/m1/s1
• InChIKey: KIGKXBOAVRUWJB-BLVKFPJESA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 5-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
• 别名: 5-{[(3R*,4R*)-4-hydroxy-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-piperidinyl]carbonyl}-6-methyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

理论计算性质

JChem

• Acid pKa: 6.875218
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7666578
• LogD (pH = 7.4): -1.2486491
• Log P: -0.75080466
• 摩尔折射率: 97.8566 cm^3
• 极化性: 36.68353 Å^3
• 极化表面积: 102.66 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: -0.7
• LOG S: -2.8
• 极化表面积: 106.42 Å^2
• 可自由旋转的化学键: 2