2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(1,3-thiazol-2-ylmethyl)acetamide

• ChemBase编号: 548957
• 分子式: C18H21FN4O2S
• 平均质量: 376.4483432
• 单一同位素质量: 376.13692515
• SMILES: C(C1N(Cc2cc(F)ccc2)CCNC1=O)C(=O)N(Cc1nccs1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1nccs1)C)Cc1cccc(c1)F
• InChI: InChI=1S/C18H21FN4O2S/c1-22(12-16-20-6-8-26-16)17(24)10-15-18(25)21-5-7-23(15)11-13-3-2-4-14(19)9-13/h2-4,6,8-9,15H,5,7,10-12H2,1H3,(H,21,25)
• InChIKey: AIRYVKPQTXKILQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(1,3-thiazol-2-ylmethyl)acetamide
• IUPAC传统名: 2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(1,3-thiazol-2-ylmethyl)acetamide
• 别名: 2-[1-(3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.087434
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.32977444
• LogD (pH = 7.4): 0.793602
• Log P: 0.8043305
• 摩尔折射率: 96.9445 cm^3
• 极化性: 37.21811 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.49
• LOG S: -0.82
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6