1-[(8-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-4-phenylpiperidine-4-carbonitrile

• ChemBase编号: 548740
• 分子式: C23H23N3O
• 平均质量: 357.44822
• 单一同位素质量: 357.18411237
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2C)CN1CCC(C#N)(CC1)c1ccccc1
• Canonical SMILES: N#CC1(CCN(CC1)Cc1cc2cccc(c2[nH]c1=O)C)c1ccccc1
• InChI: InChI=1S/C23H23N3O/c1-17-6-5-7-18-14-19(22(27)25-21(17)18)15-26-12-10-23(16-24,11-13-26)20-8-3-2-4-9-20/h2-9,14H,10-13,15H2,1H3,(H,25,27)
• InChIKey: MBLGQYQNBBQEIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(8-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-4-phenylpiperidine-4-carbonitrile
• IUPAC传统名: 1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-4-phenylpiperidine-4-carbonitrile
• 别名: 1-[(8-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-4-phenylpiperidine-4-carbonitrile

理论计算性质

JChem

• Acid pKa: 13.699115
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3097488
• LogD (pH = 7.4): 3.0712264
• Log P: 3.7549675
• 摩尔折射率: 110.1362 cm^3
• 极化性: 41.056515 Å^3
• 极化表面积: 56.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.94
• 极化表面积: 59.89 Å^2
• 可自由旋转的化学键: 3