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

• ChemBase编号: 327311
• 分子式: C24H27FN4O3S
• 平均质量: 470.5595832
• 单一同位素质量: 470.17878996
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CC(C(=O)NCCc2cc(F)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)NCCc1cccc(c1)F
• InChI: InChI=1S/C24H27FN4O3S/c1-16-21-9-8-20(33(2,31)32)14-22(21)28-24(27-16)29-12-4-6-18(15-29)23(30)26-11-10-17-5-3-7-19(25)13-17/h3,5,7-9,13-14,18H,4,6,10-12,15H2,1-2H3,(H,26,30)
• InChIKey: XWAHVKCPUMMABU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.598979
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9850194
• LogD (pH = 7.4): 2.9851573
• Log P: 2.985159
• 摩尔折射率: 126.301 cm^3
• 极化性: 49.404297 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: 3.22
• LOG S: -6.29
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 5