1-(2,8-dimethylquinoline-4-carbonyl)-4-phenylpiperidine-4-carbonitrile

• ChemBase编号: 498640
• 分子式: C24H23N3O
• 平均质量: 369.45892
• 单一同位素质量: 369.18411237
• SMILES: c1(C(=O)N2CCC(C#N)(CC2)c2ccccc2)c2c(nc(c1)C)c(ccc2)C
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)c1cc(C)nc2c1cccc2C)c1ccccc1
• InChI: InChI=1S/C24H23N3O/c1-17-7-6-10-20-21(15-18(2)26-22(17)20)23(28)27-13-11-24(16-25,12-14-27)19-8-4-3-5-9-19/h3-10,15H,11-14H2,1-2H3
• InChIKey: RRWNZPAHCAGNSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,8-dimethylquinoline-4-carbonyl)-4-phenylpiperidine-4-carbonitrile
• IUPAC传统名: 1-(2,8-dimethylquinoline-4-carbonyl)-4-phenylpiperidine-4-carbonitrile
• 别名: 1-[(2,8-dimethyl-4-quinolinyl)carbonyl]-4-phenyl-4-piperidinecarbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8906853
• LogD (pH = 7.4): 3.8945131
• Log P: 3.8945622
• 摩尔折射率: 110.441 cm^3
• 极化性: 43.098316 Å^3
• 极化表面积: 56.99 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: 3.08
• LOG S: -4.79
• 极化表面积: 56.99 Å^2
• 可自由旋转的化学键: 2