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

• ChemBase编号: 331087
• 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)N1CCC(C(=O)NCc2ccccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)C)NCc1ccccc1
• InChI: InChI=1S/C23H26N4O/c1-16-8-9-20-17(2)25-23(26-21(20)14-16)27-12-10-19(11-13-27)22(28)24-15-18-6-4-3-5-7-18/h3-9,14,19H,10-13,15H2,1-2H3,(H,24,28)
• InChIKey: BJNJEEQIGQEXOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.396985
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9063268
• LogD (pH = 7.4): 4.068474
• Log P: 4.071001
• 摩尔折射率: 112.5212 cm^3
• 极化性: 43.703552 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: 3.8
• LOG S: -6.36
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4