1-(4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-4-phenylpiperidine-4-carbonitrile

• ChemBase编号: 424678
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CCC(C#N)(CC1)c1ccccc1
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)c1c(C)cc([nH]c1=O)C)c1ccccc1
• InChI: InChI=1S/C20H21N3O2/c1-14-12-15(2)22-18(24)17(14)19(25)23-10-8-20(13-21,9-11-23)16-6-4-3-5-7-16/h3-7,12H,8-11H2,1-2H3,(H,22,24)
• InChIKey: OWTFMYNOZOCGJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-4-phenylpiperidine-4-carbonitrile
• IUPAC传统名: 1-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-4-phenylpiperidine-4-carbonitrile
• 别名: 1-[(4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-4-phenyl-4-piperidinecarbonitrile

理论计算性质

JChem

• Acid pKa: 11.033966
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5108246
• LogD (pH = 7.4): 1.510737
• Log P: 1.5108262
• 摩尔折射率: 97.7935 cm^3
• 极化性: 36.425438 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: 1.34
• LOG S: -3.06
• 极化表面积: 76.96 Å^2
• 可自由旋转的化学键: 2