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

• ChemBase编号: 540400
• 分子式: C25H30N4O5S
• 平均质量: 498.5945
• 单一同位素质量: 498.19369108
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CC(C(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)C1CCCN(C1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C
• InChI: InChI=1S/C25H30N4O5S/c1-16-21-10-9-20(35(4,31)32)13-22(21)28-25(27-16)29-11-5-6-18(15-29)24(30)26-14-17-7-8-19(33-2)12-23(17)34-3/h7-10,12-13,18H,5-6,11,14-15H2,1-4H3,(H,26,30)
• InChIKey: XPCMAUQWVLKOKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.796748
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.2383137
• LogD (pH = 7.4): 2.2384515
• Log P: 2.2384534
• 摩尔折射率: 134.256 cm^3
• 极化性: 52.94162 Å^3
• 极化表面积: 110.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.71
• 极化表面积: 110.72 Å^2
• 可自由旋转的化学键: 4