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

• ChemBase编号: 390237
• 分子式: C26H34N4O3S
• 平均质量: 482.63816
• 单一同位素质量: 482.23516197
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(C(=O)NC23CC4CC(C2)CC(C3)C4)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)NC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C26H34N4O3S/c1-16-22-4-3-21(34(2,32)33)12-23(22)28-25(27-16)30-7-5-20(6-8-30)24(31)29-26-13-17-9-18(14-26)11-19(10-17)15-26/h3-4,12,17-20H,5-11,13-15H2,1-2H3,(H,29,31)
• InChIKey: OFNMXQXMYIVLHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 132.4878 cm^3
• 极化性: 52.6931 Å^3
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.278586
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7646787
• LogD (pH = 7.4): 2.7648199
• Log P: 2.7648215

Provided by Chembridge

• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 2.76
• LOG S: -6.43