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

• ChemBase编号: 670613
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: c1(C(=O)N2C[C@@H]([C@@](CC2)(O)C)CC(C)C)cc(c(=O)[nH]c1C)C#N
• Canonical SMILES: N#Cc1cc(c([nH]c1=O)C)C(=O)N1CC[C@@]([C@H](C1)CC(C)C)(C)O
• InChI: InChI=1S/C18H25N3O3/c1-11(2)7-14-10-21(6-5-18(14,4)24)17(23)15-8-13(9-19)16(22)20-12(15)3/h8,11,14,24H,5-7,10H2,1-4H3,(H,20,22)/t14-,18+/m0/s1
• InChIKey: IMAFKFINXIEMHZ-KBXCAEBGSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidine-1-carbonyl]-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 5-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidine-1-carbonyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
• 别名: 5-{[(3S*,4R*)-4-hydroxy-3-isobutyl-4-methylpiperidin-1-yl]carbonyl}-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 6.875218
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.34451973
• LogD (pH = 7.4): -0.13747156
• Log P: 0.36037287
• 摩尔折射率: 93.0623 cm^3
• 极化性: 34.845547 Å^3
• 极化表面积: 93.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.8
• LOG S: -2.56
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 3