4-[(3-fluorophenyl)methyl]-3-{2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl}piperazin-2-one

• ChemBase编号: 612161
• 分子式: C22H25FN4O3S
• 平均质量: 444.5223032
• 单一同位素质量: 444.1631399
• SMILES: C(C1N(Cc2cc(F)ccc2)CCNC1=O)C(=O)N1CCN(C(=O)c2sccc2)CC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCN(CC1)C(=O)c1cccs1)Cc1cccc(c1)F
• InChI: InChI=1S/C22H25FN4O3S/c23-17-4-1-3-16(13-17)15-27-7-6-24-21(29)18(27)14-20(28)25-8-10-26(11-9-25)22(30)19-5-2-12-31-19/h1-5,12-13,18H,6-11,14-15H2,(H,24,29)
• InChIKey: ZZJMCJYUFWIPHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-fluorophenyl)methyl]-3-{2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl}piperazin-2-one
• IUPAC传统名: 4-[(3-fluorophenyl)methyl]-3-{2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl}piperazin-2-one
• 别名: 4-(3-fluorobenzyl)-3-{2-oxo-2-[4-(2-thienylcarbonyl)-1-piperazinyl]ethyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.305894
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6828806
• LogD (pH = 7.4): 1.1770446
• Log P: 1.188968
• 摩尔折射率: 115.6782 cm^3
• 极化性: 43.918472 Å^3
• 极化表面积: 72.96 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: 4
• 质子供体: 1
• Log P: 2.45
• LOG S: -2.3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 5