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

• ChemBase编号: 486909
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: c1(C(=O)N2CC(c3c(C)cccc3)CCC2)cc(c(=O)[nH]c1C)C#N
• Canonical SMILES: N#Cc1cc(c([nH]c1=O)C)C(=O)N1CCCC(C1)c1ccccc1C
• InChI: InChI=1S/C20H21N3O2/c1-13-6-3-4-8-17(13)15-7-5-9-23(12-15)20(25)18-10-16(11-21)19(24)22-14(18)2/h3-4,6,8,10,15H,5,7,9,12H2,1-2H3,(H,22,24)
• InChIKey: SSLAZGKBESQMDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.8752146
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9529694
• LogD (pH = 7.4): 1.4709759
• Log P: 1.9688209
• 摩尔折射率: 98.2826 cm^3
• 极化性: 36.351 Å^3
• 极化表面积: 73.2 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: 3
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.46
• 极化表面积: 76.96 Å^2
• 可自由旋转的化学键: 2