N-[(2,5-difluorophenyl)methyl]-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidine-3-carboxamide

• ChemBase编号: 323898
• 分子式: C23H24F2N4O3S
• 平均质量: 474.5234664
• 单一同位素质量: 474.15371809
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CC(C(=O)NCc2c(ccc(c2)F)F)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)NCc1cc(F)ccc1F
• InChI: InChI=1S/C23H24F2N4O3S/c1-14-19-7-6-18(33(2,31)32)11-21(19)28-23(27-14)29-9-3-4-15(13-29)22(30)26-12-16-10-17(24)5-8-20(16)25/h5-8,10-11,15H,3-4,9,12-13H2,1-2H3,(H,26,30)
• InChIKey: PCINFFUEKYQAKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,5-difluorophenyl)methyl]-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[(2,5-difluorophenyl)methyl]-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidine-3-carboxamide
• 别名: N-(2,5-difluorobenzyl)-1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.769794
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.83906
• LogD (pH = 7.4): 2.8391979
• Log P: 2.8391998
• 摩尔折射率: 121.7624 cm^3
• 极化性: 47.273 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: 3.19
• LOG S: -6.03
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 4