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

• ChemBase编号: 317400
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(cc(c(=O)[nH]c1C)C#N)C(=O)N1CCC(CC1)CCc1ccccc1
• Canonical SMILES: N#Cc1cc(c([nH]c1=O)C)C(=O)N1CCC(CC1)CCc1ccccc1
• InChI: InChI=1S/C21H23N3O2/c1-15-19(13-18(14-22)20(25)23-15)21(26)24-11-9-17(10-12-24)8-7-16-5-3-2-4-6-16/h2-6,13,17H,7-12H2,1H3,(H,23,25)
• InChIKey: DBSMIIWUYTXJJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.875221
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2507317
• LogD (pH = 7.4): 1.7687411
• Log P: 2.2665832
• 摩尔折射率: 102.5204 cm^3
• 极化性: 38.19397 Å^3
• 极化表面积: 73.2 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: 3
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.91
• 极化表面积: 76.96 Å^2
• 可自由旋转的化学键: 4