N-(1-benzothiophen-2-ylmethyl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidine-3-carboxamide

• ChemBase编号: 335978
• 分子式: C25H26N4O3S2
• 平均质量: 494.62894
• 单一同位素质量: 494.14463271
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CC(C(=O)NCc2sc3c(c2)cccc3)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)NCc1cc2c(s1)cccc2
• InChI: InChI=1S/C25H26N4O3S2/c1-16-21-10-9-20(34(2,31)32)13-22(21)28-25(27-16)29-11-5-7-18(15-29)24(30)26-14-19-12-17-6-3-4-8-23(17)33-19/h3-4,6,8-10,12-13,18H,5,7,11,14-15H2,1-2H3,(H,26,30)
• InChIKey: DOFGZPBYZIODLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-2-ylmethyl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidine-3-carboxamide
• IUPAC传统名: N-(1-benzothiophen-2-ylmethyl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidine-3-carboxamide
• 别名: N-(1-benzothien-2-ylmethyl)-1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.984538
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.5621204
• LogD (pH = 7.4): 3.5622582
• Log P: 3.56226
• 摩尔折射率: 134.4538 cm^3
• 极化性: 54.05932 Å^3
• 极化表面积: 92.26 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: 1
• Log P: 3.93
• LOG S: -6.61
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 4