N-(5-hydroxyadamantan-2-yl)-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide

• ChemBase编号: 321075
• 分子式: C25H32N4O2
• 平均质量: 420.54718
• 单一同位素质量: 420.25252628
• SMILES: c1(nc(c2c(n1)cccc2)C)N1CCC(C(=O)NC2C3CC4(CC2CC(C3)C4)O)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)cccc2)NC1C2CC3CC1CC(C2)(C3)O
• InChI: InChI=1S/C25H32N4O2/c1-15-20-4-2-3-5-21(20)27-24(26-15)29-8-6-17(7-9-29)23(30)28-22-18-10-16-11-19(22)14-25(31,12-16)13-18/h2-5,16-19,22,31H,6-14H2,1H3,(H,28,30)
• InChIKey: DJTGDIVQVUBXDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-hydroxyadamantan-2-yl)-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-(5-hydroxyadamantan-2-yl)-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide
• 别名: N-(5-hydroxy-2-adamantyl)-1-(4-methyl-2-quinazolinyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.666412
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.651736
• LogD (pH = 7.4): 2.693147
• Log P: 2.693702
• 摩尔折射率: 119.9997 cm^3
• 极化性: 47.32683 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.84
• LOG S: -6.07
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 3