1-(1-methyl-2-oxo-1,2-dihydroquinoline-3-carbonyl)-4-phenylpiperidine-4-carbonitrile

• ChemBase编号: 504691
• 分子式: C23H21N3O2
• 平均质量: 371.43174
• 单一同位素质量: 371.16337693
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)C(=O)N1CCC(C#N)(CC1)c1ccccc1
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)c1cc2ccccc2n(c1=O)C)c1ccccc1
• InChI: InChI=1S/C23H21N3O2/c1-25-20-10-6-5-7-17(20)15-19(21(25)27)22(28)26-13-11-23(16-24,12-14-26)18-8-3-2-4-9-18/h2-10,15H,11-14H2,1H3
• InChIKey: BOPHJDBSYZPMJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-2-oxo-1,2-dihydroquinoline-3-carbonyl)-4-phenylpiperidine-4-carbonitrile
• IUPAC传统名: 1-(1-methyl-2-oxoquinoline-3-carbonyl)-4-phenylpiperidine-4-carbonitrile
• 别名: 1-[(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)carbonyl]-4-phenylpiperidine-4-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5097384
• LogD (pH = 7.4): 2.5097387
• Log P: 2.5097387
• 摩尔折射率: 108.0422 cm^3
• 极化性: 40.793827 Å^3
• 极化表面积: 64.41 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: 0
• Log P: 2.28
• LOG S: -4.12
• 极化表面积: 66.1 Å^2
• 可自由旋转的化学键: 2