1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide

• ChemBase编号: 362004
• 分子式: C24H28N4O3S
• 平均质量: 452.56912
• 单一同位素质量: 452.18821178
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CC(C(=O)NCc2ccc(cc2)C)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)NCc1ccc(cc1)C
• InChI: InChI=1S/C24H28N4O3S/c1-16-6-8-18(9-7-16)14-25-23(29)19-5-4-12-28(15-19)24-26-17(2)21-11-10-20(32(3,30)31)13-22(21)27-24/h6-11,13,19H,4-5,12,14-15H2,1-3H3,(H,25,29)
• InChIKey: RGQPZUGJORANBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.070337
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0670776
• LogD (pH = 7.4): 3.0672154
• Log P: 3.067217
• 摩尔折射率: 126.3708 cm^3
• 极化性: 49.658886 Å^3
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.4
• LOG S: -5.87
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 4