1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-[1-(thiophen-2-yl)propan-2-yl]piperidine-4-carboxamide

• ChemBase编号: 385395
• 分子式: C23H28N4O3S2
• 平均质量: 472.62342
• 单一同位素质量: 472.16028278
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(C(=O)NC(Cc2sccc2)C)CC1
• Canonical SMILES: CC(Cc1cccs1)NC(=O)C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C
• InChI: InChI=1S/C23H28N4O3S2/c1-15(13-18-5-4-12-31-18)24-22(28)17-8-10-27(11-9-17)23-25-16(2)20-7-6-19(32(3,29)30)14-21(20)26-23/h4-7,12,14-15,17H,8-11,13H2,1-3H3,(H,24,28)
• InChIKey: UMNCXEVPKAEDRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.226808
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.015864
• LogD (pH = 7.4): 3.016004
• Log P: 3.016006
• 摩尔折射率: 127.6577 cm^3
• 极化性: 50.239468 Å^3
• 极化表面积: 92.26 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: 5
• 质子供体: 1
• Log P: 2.15
• LOG S: -5.76
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 5