N-(3-hydroxy-2,2-dimethylpropyl)-1-(4,6,7-trimethylquinazolin-2-yl)piperidine-4-carboxamide

• ChemBase编号: 541147
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)C)C)N1CCC(C(=O)NCC(CO)(C)C)CC1
• Canonical SMILES: OCC(CNC(=O)C1CCN(CC1)c1nc(C)c2c(n1)cc(c(c2)C)C)(C)C
• InChI: InChI=1S/C22H32N4O2/c1-14-10-18-16(3)24-21(25-19(18)11-15(14)2)26-8-6-17(7-9-26)20(28)23-12-22(4,5)13-27/h10-11,17,27H,6-9,12-13H2,1-5H3,(H,23,28)
• InChIKey: INRKMGJGIMZEDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-2,2-dimethylpropyl)-1-(4,6,7-trimethylquinazolin-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-(3-hydroxy-2,2-dimethylpropyl)-1-(4,6,7-trimethylquinazolin-2-yl)piperidine-4-carboxamide
• 别名: N-(3-hydroxy-2,2-dimethylpropyl)-1-(4,6,7-trimethyl-2-quinazolinyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.968734
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9969504
• LogD (pH = 7.4): 3.1981828
• Log P: 3.2014823
• 摩尔折射率: 112.8668 cm^3
• 极化性: 43.83148 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.96
• LOG S: -5.41
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5