N-[(2,3-difluorophenyl)methyl]-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidin-4-amine

• ChemBase编号: 345851
• 分子式: C22H24F2N4O2S
• 平均质量: 446.5133664
• 单一同位素质量: 446.15880347
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(NCc2c(c(F)ccc2)F)CC1
• Canonical SMILES: Fc1cccc(c1F)CNC1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C
• InChI: InChI=1S/C22H24F2N4O2S/c1-14-18-7-6-17(31(2,29)30)12-20(18)27-22(26-14)28-10-8-16(9-11-28)25-13-15-4-3-5-19(23)21(15)24/h3-7,12,16,25H,8-11,13H2,1-2H3
• InChIKey: QWSDZMBFTVUGJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.672232
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.121441804
• LogD (pH = 7.4): 1.4479398
• Log P: 2.8372064
• 摩尔折射率: 116.972 cm^3
• 极化性: 45.70391 Å^3
• 极化表面积: 75.19 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: 2.9
• LOG S: -6.18
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4