N-[1-(2-chlorophenyl)ethyl]-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidine-4-carboxamide

• ChemBase编号: 328708
• 分子式: C24H27ClN4O3S
• 平均质量: 487.01418
• 单一同位素质量: 486.14923942
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(C(=O)NC(c2c(Cl)cccc2)C)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)NC(c1ccccc1Cl)C
• InChI: InChI=1S/C24H27ClN4O3S/c1-15(19-6-4-5-7-21(19)25)26-23(30)17-10-12-29(13-11-17)24-27-16(2)20-9-8-18(33(3,31)32)14-22(20)28-24/h4-9,14-15,17H,10-13H2,1-3H3,(H,26,30)
• InChIKey: RCMKOZNVRVRQKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 130.7072 cm^3
• 极化性: 51.609386 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
• Acid pKa: 14.498481
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.4183662
• LogD (pH = 7.4): 3.4185061
• Log P: 3.418508

Provided by Chembridge

• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 3.15
• LOG S: -6.42