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

• ChemBase编号: 451179
• 分子式: C26H34N4O4S
• 平均质量: 498.63756
• 单一同位素质量: 498.23007659
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(C(=O)NC23CC4(CC(C2)CC(C3)C4)O)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)NC12CC3CC(C1)CC(C2)(C3)O
• InChI: InChI=1S/C26H34N4O4S/c1-16-21-4-3-20(35(2,33)34)10-22(21)28-24(27-16)30-7-5-19(6-8-30)23(31)29-25-11-17-9-18(12-25)14-26(32,13-17)15-25/h3-4,10,17-19,32H,5-9,11-15H2,1-2H3,(H,29,31)
• InChIKey: SIYSLPDRJFGJPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.583719
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.3766774
• LogD (pH = 7.4): 1.3768185
• Log P: 1.3768204
• 摩尔折射率: 134.1263 cm^3
• 极化性: 53.32351 Å^3
• 极化表面积: 112.49 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: 6
• 质子供体: 2
• Log P: 1.54
• LOG S: -6.22
• 极化表面积: 112.49 Å^2
• 可自由旋转的化学键: 3