1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(6-hydroxy-6-methylheptan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 317765
• 分子式: C25H38N4O3
• 平均质量: 442.59422
• 单一同位素质量: 442.2943911
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCC(C(=O)NC(CCCC(O)(C)C)C)CC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)C(=O)NC(CCCC(O)(C)C)C
• InChI: InChI=1S/C25H38N4O3/c1-6-32-20-9-10-22-21(16-20)18(3)27-24(28-22)29-14-11-19(12-15-29)23(30)26-17(2)8-7-13-25(4,5)31/h9-10,16-17,19,31H,6-8,11-15H2,1-5H3,(H,26,30)
• InChIKey: UFHKPORXYOETCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(6-hydroxy-6-methylheptan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(6-hydroxy-6-methylheptan-2-yl)piperidine-4-carboxamide
• 别名: 1-(6-ethoxy-4-methyl-2-quinazolinyl)-N-(5-hydroxy-1,5-dimethylhexyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.54792
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.4307764
• LogD (pH = 7.4): 3.477134
• Log P: 3.4777591
• 摩尔折射率: 127.9583 cm^3
• 极化性: 50.186737 Å^3
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.33
• LOG S: -7.25
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 7