4-(6-fluoro-1H-1,3-benzodiazole-2-carbonyl)-1-(4-methoxyphenyl)-5-methylpiperazin-2-one

• ChemBase编号: 390347
• 分子式: C20H19FN4O3
• 平均质量: 382.3882632
• 单一同位素质量: 382.14411871
• SMILES: c1(C(=O)N2CC(=O)N(CC2C)c2ccc(cc2)OC)nc2c([nH]1)cc(cc2)F
• Canonical SMILES: COc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1nc2c([nH]1)cc(cc2)F
• InChI: InChI=1S/C20H19FN4O3/c1-12-10-25(14-4-6-15(28-2)7-5-14)18(26)11-24(12)20(27)19-22-16-8-3-13(21)9-17(16)23-19/h3-9,12H,10-11H2,1-2H3,(H,22,23)
• InChIKey: LGBCJTTUYHQNCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-fluoro-1H-1,3-benzodiazole-2-carbonyl)-1-(4-methoxyphenyl)-5-methylpiperazin-2-one
• IUPAC传统名: 4-(5-fluoro-3H-1,3-benzodiazole-2-carbonyl)-1-(4-methoxyphenyl)-5-methylpiperazin-2-one
• 别名: 4-[(6-fluoro-1H-benzimidazol-2-yl)carbonyl]-1-(4-methoxyphenyl)-5-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 8.373433
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9407489
• LogD (pH = 7.4): 1.9032152
• Log P: 1.9414734
• 摩尔折射率: 99.9247 cm^3
• 极化性: 38.959496 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.54
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3