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

• ChemBase编号: 780295
• 分子式: C22H19N3O2
• 平均质量: 357.40516
• 单一同位素质量: 357.14772686
• SMILES: c1(C(=O)N2CCC(C#N)(CC2)c2ccccc2)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)c1cc(=O)[nH]c2c1cccc2)c1ccccc1
• InChI: InChI=1S/C22H19N3O2/c23-15-22(16-6-2-1-3-7-16)10-12-25(13-11-22)21(27)18-14-20(26)24-19-9-5-4-8-17(18)19/h1-9,14H,10-13H2,(H,24,26)
• InChIKey: JFIUJPUDMGBDJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-oxo-1,2-dihydroquinoline-4-carbonyl)-4-phenylpiperidine-4-carbonitrile
• IUPAC传统名: 1-(2-oxo-1H-quinoline-4-carbonyl)-4-phenylpiperidine-4-carbonitrile
• 别名: 1-[(2-oxo-1,2-dihydro-4-quinolinyl)carbonyl]-4-phenyl-4-piperidinecarbonitrile

理论计算性质

JChem

• Acid pKa: 13.376892
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5495162
• LogD (pH = 7.4): 2.5495164
• Log P: 2.549517
• 摩尔折射率: 104.8512 cm^3
• 极化性: 38.947 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: 2.0
• LOG S: -3.78
• 极化表面积: 76.96 Å^2
• 可自由旋转的化学键: 2