N-(3-hydroxyadamantan-1-yl)-1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-3-carboxamide

• ChemBase编号: 376826
• 分子式: C26H34N4O3
• 平均质量: 450.57316
• 单一同位素质量: 450.26309097
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CC(C(=O)NC23CC4(CC(C2)CC(C3)C4)O)CCC1
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N1CCCC(C1)C(=O)NC12CC3CC(C1)CC(C2)(C3)O
• InChI: InChI=1S/C26H34N4O3/c1-16-21-6-5-20(33-2)9-22(21)28-24(27-16)30-7-3-4-19(14-30)23(31)29-25-10-17-8-18(11-25)13-26(32,12-17)15-25/h5-6,9,17-19,32H,3-4,7-8,10-15H2,1-2H3,(H,29,31)
• InChIKey: FGFPKYAOKWTAQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxyadamantan-1-yl)-1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-3-carboxamide
• IUPAC传统名: N-(3-hydroxyadamantan-1-yl)-1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-3-carboxamide
• 别名: N-(3-hydroxy-1-adamantyl)-1-(7-methoxy-4-methyl-2-quinazolinyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.570107
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.3539634
• LogD (pH = 7.4): 2.5319173
• Log P: 2.534748
• 摩尔折射率: 126.4319 cm^3
• 极化性: 49.840008 Å^3
• 极化表面积: 87.58 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: 5
• 质子供体: 2
• Log P: 3.98
• LOG S: -6.33
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 3