4-(2-phenylquinazolin-4-yl)piperazine-2-carboxylic acid

• ChemBase编号: 634212
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: c1(nc(nc2c1cccc2)c1ccccc1)N1CC(C(=O)O)NCC1
• Canonical SMILES: OC(=O)C1NCCN(C1)c1nc(nc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C19H18N4O2/c24-19(25)16-12-23(11-10-20-16)18-14-8-4-5-9-15(14)21-17(22-18)13-6-2-1-3-7-13/h1-9,16,20H,10-12H2,(H,24,25)
• InChIKey: NSABYKKTMBGXGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-phenylquinazolin-4-yl)piperazine-2-carboxylic acid
• IUPAC传统名: 4-(2-phenylquinazolin-4-yl)piperazine-2-carboxylic acid
• 别名: 4-(2-phenylquinazolin-4-yl)piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.674035
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9920789
• LogD (pH = 7.4): 1.0687251
• Log P: 1.071478
• 摩尔折射率: 105.539 cm^3
• 极化性: 37.987083 Å^3
• 极化表面积: 78.35 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: 5
• 质子供体: 2
• Log P: 1.7
• LOG S: -5.16
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 3