N-benzyl-1-(4,7-dimethylquinazolin-2-yl)piperidine-3-carboxamide

• ChemBase编号: 531863
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(nc2c(c(n1)C)ccc(c2)C)N1CC(C(=O)NCc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1nc(C)c2c(n1)cc(cc2)C)NCc1ccccc1
• InChI: InChI=1S/C23H26N4O/c1-16-10-11-20-17(2)25-23(26-21(20)13-16)27-12-6-9-19(15-27)22(28)24-14-18-7-4-3-5-8-18/h3-5,7-8,10-11,13,19H,6,9,12,14-15H2,1-2H3,(H,24,28)
• InChIKey: DLFJEFVHWORDPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-(4,7-dimethylquinazolin-2-yl)piperidine-3-carboxamide
• IUPAC传统名: N-benzyl-1-(4,7-dimethylquinazolin-2-yl)piperidine-3-carboxamide
• 别名: N-benzyl-1-(4,7-dimethyl-2-quinazolinyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.363054
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0645256
• LogD (pH = 7.4): 4.224424
• Log P: 4.2269087
• 摩尔折射率: 112.3672 cm^3
• 极化性: 43.70355 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.57
• LOG S: -6.21
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4