1-(4,6-dimethylquinazolin-2-yl)-N-(6-hydroxy-6-methylheptan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 369966
• 分子式: C24H36N4O2
• 平均质量: 412.56824
• 单一同位素质量: 412.28382641
• SMILES: c1(nc(c2c(n1)ccc(c2)C)C)N1CCC(C(=O)NC(CCCC(O)(C)C)C)CC1
• Canonical SMILES: CC(NC(=O)C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)C)CCCC(O)(C)C
• InChI: InChI=1S/C24H36N4O2/c1-16-8-9-21-20(15-16)18(3)26-23(27-21)28-13-10-19(11-14-28)22(29)25-17(2)7-6-12-24(4,5)30/h8-9,15,17,19,30H,6-7,10-14H2,1-5H3,(H,25,29)
• InChIKey: KEXVJOLPXUCPOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.625994
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7382514
• LogD (pH = 7.4): 3.7913225
• Log P: 3.792044
• 摩尔折射率: 121.7877 cm^3
• 极化性: 47.599396 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.91
• LOG S: -6.63
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 7