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

• ChemBase编号: 382304
• 分子式: C24H28N4O4S
• 平均质量: 468.56852
• 单一同位素质量: 468.1831264
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(C(=O)NCc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CNC(=O)C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C
• InChI: InChI=1S/C24H28N4O4S/c1-16-21-9-8-20(33(3,30)31)14-22(21)27-24(26-16)28-12-10-18(11-13-28)23(29)25-15-17-4-6-19(32-2)7-5-17/h4-9,14,18H,10-13,15H2,1-3H3,(H,25,29)
• InChIKey: RVRFUGBNBNDUQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.10162
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.240075
• LogD (pH = 7.4): 2.2402153
• Log P: 2.240217
• 摩尔折射率: 127.9468 cm^3
• 极化性: 50.415157 Å^3
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.05
• LOG S: -5.31
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 4