1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 396654
• 分子式: C25H30N4O4S
• 平均质量: 482.5951
• 单一同位素质量: 482.19877646
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(C(=O)NCCc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C
• InChI: InChI=1S/C25H30N4O4S/c1-17-22-9-8-21(34(3,31)32)16-23(22)28-25(27-17)29-14-11-19(12-15-29)24(30)26-13-10-18-4-6-20(33-2)7-5-18/h4-9,16,19H,10-15H2,1-3H3,(H,26,30)
• InChIKey: MOYOVGBLQYQXHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.325773
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.5287364
• LogD (pH = 7.4): 2.5288765
• Log P: 2.5288782
• 摩尔折射率: 132.7018 cm^3
• 极化性: 52.257412 Å^3
• 极化表面积: 101.49 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: 6
• 质子供体: 1
• Log P: 2.12
• LOG S: -5.77
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 5