1-(3-methyl-4-oxo-3,4-dihydroquinazoline-7-carbonyl)-4-phenylpiperidine-4-carbonitrile

• ChemBase编号: 548976
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)N1CCC(C#N)(CC1)c1ccccc1)cc2
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)c1ccc2c(c1)ncn(c2=O)C)c1ccccc1
• InChI: InChI=1S/C22H20N4O2/c1-25-15-24-19-13-16(7-8-18(19)21(25)28)20(27)26-11-9-22(14-23,10-12-26)17-5-3-2-4-6-17/h2-8,13,15H,9-12H2,1H3
• InChIKey: DIRYCPUITKZPQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methyl-4-oxo-3,4-dihydroquinazoline-7-carbonyl)-4-phenylpiperidine-4-carbonitrile
• IUPAC传统名: 1-(3-methyl-4-oxoquinazoline-7-carbonyl)-4-phenylpiperidine-4-carbonitrile
• 别名: 1-[(3-methyl-4-oxo-3,4-dihydroquinazolin-7-yl)carbonyl]-4-phenylpiperidine-4-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.066946
• LogD (pH = 7.4): 2.0672839
• Log P: 2.0672882
• 摩尔折射率: 108.6251 cm^3
• 极化性: 39.41251 Å^3
• 极化表面积: 76.77 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: 4
• 质子供体: 0
• Log P: 0.54
• LOG S: -2.64
• 极化表面积: 78.99 Å^2
• 可自由旋转的化学键: 2