3-(3-fluorophenyl)-4-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)piperazin-2-one

• ChemBase编号: 400393
• 分子式: C19H17FN4O2
• 平均质量: 352.3622832
• 单一同位素质量: 352.13355402
• SMILES: N1(C(=O)c2cc3nc([nH]c3cc2)C)C(C(=O)NCC1)c1cc(F)ccc1
• Canonical SMILES: O=C1NCCN(C1c1cccc(c1)F)C(=O)c1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C19H17FN4O2/c1-11-22-15-6-5-13(10-16(15)23-11)19(26)24-8-7-21-18(25)17(24)12-3-2-4-14(20)9-12/h2-6,9-10,17H,7-8H2,1H3,(H,21,25)(H,22,23)
• InChIKey: MUAPIJMOLONJPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-4-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)piperazin-2-one
• IUPAC传统名: 3-(3-fluorophenyl)-4-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)piperazin-2-one
• 别名: 3-(3-fluorophenyl)-4-[(2-methyl-1H-benzimidazol-5-yl)carbonyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 12.134876
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2066499
• LogD (pH = 7.4): 1.4778755
• Log P: 1.4828843
• 摩尔折射率: 93.6898 cm^3
• 极化性: 36.342342 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.44
• LOG S: -2.7
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 2