N-[(5-fluoro-2-methylphenyl)methyl]-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidine-4-carboxamide

• ChemBase编号: 353495
• 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)N1CCC(C(=O)NCc2c(ccc(c2)F)C)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)NCc1cc(F)ccc1C
• InChI: InChI=1S/C24H27FN4O3S/c1-15-4-5-19(25)12-18(15)14-26-23(30)17-8-10-29(11-9-17)24-27-16(2)21-7-6-20(33(3,31)32)13-22(21)28-24/h4-7,12-13,17H,8-11,14H2,1-3H3,(H,26,30)
• InChIKey: FDOWBTGHDPVVLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.629168
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0538697
• LogD (pH = 7.4): 3.05401
• Log P: 3.0540116
• 摩尔折射率: 126.7412 cm^3
• 极化性: 49.32652 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: 2.72
• LOG S: -6.17
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 4