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

• ChemBase编号: 525748
• 分子式: C24H34N4O3S
• 平均质量: 458.61676
• 单一同位素质量: 458.23516197
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(C(=O)NC2CCCCCCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)NC1CCCCCCC1
• InChI: InChI=1S/C24H34N4O3S/c1-17-21-11-10-20(32(2,30)31)16-22(21)27-24(25-17)28-14-12-18(13-15-28)23(29)26-19-8-6-4-3-5-7-9-19/h10-11,16,18-19H,3-9,12-15H2,1-2H3,(H,26,29)
• InChIKey: OMFXAHFWFCJTJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.466266
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.3616807
• LogD (pH = 7.4): 3.3618214
• Log P: 3.361823
• 摩尔折射率: 127.0872 cm^3
• 极化性: 50.465855 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.25
• LOG S: -6.08
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 3