N-(2-hydroxy-2-phenylethyl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-methylpiperidine-3-carboxamide

• ChemBase编号: 358333
• 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)N1CC(C(=O)N(CC(c2ccccc2)O)C)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)N(CC(c1ccccc1)O)C
• InChI: InChI=1S/C25H30N4O4S/c1-17-21-12-11-20(34(3,32)33)14-22(21)27-25(26-17)29-13-7-10-19(15-29)24(31)28(2)16-23(30)18-8-5-4-6-9-18/h4-6,8-9,11-12,14,19,23,30H,7,10,13,15-16H2,1-3H3
• InChIKey: ZYTRVNMPDGARHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.093162
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.1469972
• LogD (pH = 7.4): 2.147135
• Log P: 2.147137
• 摩尔折射率: 132.1888 cm^3
• 极化性: 52.19771 Å^3
• 极化表面积: 103.7 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: 2.73
• LOG S: -5.21
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 5