1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-[1-(thiophen-2-yl)propyl]piperidine-3-carboxamide

• ChemBase编号: 591812
• 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)N1CC(C(=O)NC(c2sccc2)CC)CCC1
• Canonical SMILES: CCC(c1cccs1)NC(=O)C1CCCN(C1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C
• InChI: InChI=1S/C23H28N4O3S2/c1-4-19(21-8-6-12-31-21)25-22(28)16-7-5-11-27(14-16)23-24-15(2)18-10-9-17(32(3,29)30)13-20(18)26-23/h6,8-10,12-13,16,19H,4-5,7,11,14H2,1-3H3,(H,25,28)
• InChIKey: HEZBIDKDORFTAX-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)propyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-[1-(thiophen-2-yl)propyl]piperidine-3-carboxamide
• 别名: 1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]-N-[1-(2-thienyl)propyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.502665
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.4056349
• LogD (pH = 7.4): 3.4057724
• Log P: 3.4057746
• 摩尔折射率: 127.1623 cm^3
• 极化性: 50.239014 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: 3.39
• LOG S: -5.95
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 4