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

• ChemBase编号: 491990
• 分子式: C25H30N4O3S
• 平均质量: 466.5957
• 单一同位素质量: 466.20386184
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(C(=O)N(Cc2ccc(cc2)C)C)CC1
• Canonical SMILES: Cc1ccc(cc1)CN(C(=O)C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)C
• InChI: InChI=1S/C25H30N4O3S/c1-17-5-7-19(8-6-17)16-28(3)24(30)20-11-13-29(14-12-20)25-26-18(2)22-10-9-21(33(4,31)32)15-23(22)27-25/h5-10,15,20H,11-14,16H2,1-4H3
• InChIKey: OAEQOTVCUHUNJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.672232
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.1348438
• LogD (pH = 7.4): 3.134984
• Log P: 3.1349857
• 摩尔折射率: 131.4215 cm^3
• 极化性: 51.500813 Å^3
• 极化表面积: 83.47 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: 0
• Log P: 2.64
• LOG S: -5.36
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 4