N-(5-hydroxyadamantan-2-yl)-1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-3-carboxamide

• ChemBase编号: 347618
• 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)NC2C3CC4(CC2CC(C3)C4)O)CCC1
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N1CCCC(C1)C(=O)NC1C2CC3CC1CC(C2)(C3)O
• InChI: InChI=1S/C26H34N4O3/c1-15-21-6-5-20(33-2)10-22(21)28-25(27-15)30-7-3-4-17(14-30)24(31)29-23-18-8-16-9-19(23)13-26(32,11-16)12-18/h5-6,10,16-19,23,32H,3-4,7-9,11-14H2,1-2H3,(H,29,31)
• InChIKey: DQJWJCDRPLLMQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-hydroxyadamantan-2-yl)-1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-3-carboxamide
• IUPAC传统名: N-(5-hydroxyadamantan-2-yl)-1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-3-carboxamide
• 别名: N-(5-hydroxy-2-adamantyl)-1-(7-methoxy-4-methyl-2-quinazolinyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.628202
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.5111535
• LogD (pH = 7.4): 2.6891074
• Log P: 2.6919382
• 摩尔折射率: 126.3089 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: 3.11
• LOG S: -6.02
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 3