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

• ChemBase编号: 455039
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(c(c(c(=O)[nH]c1)C#N)C)C(=O)N1CC(C(=O)Cc2ccccc2)CCC1
• Canonical SMILES: N#Cc1c(=O)[nH]cc(c1C)C(=O)N1CCCC(C1)C(=O)Cc1ccccc1
• InChI: InChI=1S/C21H21N3O3/c1-14-17(11-22)20(26)23-12-18(14)21(27)24-9-5-8-16(13-24)19(25)10-15-6-3-2-4-7-15/h2-4,6-7,12,16H,5,8-10,13H2,1H3,(H,23,26)
• InChIKey: YKTLHPFSOJCMBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-oxo-5-[3-(2-phenylacetyl)piperidine-1-carbonyl]-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 4-methyl-2-oxo-5-[3-(2-phenylacetyl)piperidine-1-carbonyl]-1H-pyridine-3-carbonitrile
• 别名: 4-methyl-2-oxo-5-{[3-(phenylacetyl)-1-piperidinyl]carbonyl}-1,2-dihydro-3-pyridinecarbonitrile

理论计算性质

JChem

• Acid pKa: 7.0053835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5287123
• LogD (pH = 7.4): 1.1070316
• Log P: 1.5405287
• 摩尔折射率: 101.4966 cm^3
• 极化性: 38.352417 Å^3
• 极化表面积: 90.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.64
• 极化表面积: 94.03 Å^2
• 可自由旋转的化学键: 4