4-(dimethyl-1,3-thiazole-5-carbonyl)-1-[(2-fluorophenyl)methyl]piperazin-2-one

• ChemBase编号: 553506
• 分子式: C17H18FN3O2S
• 平均质量: 347.4071232
• 单一同位素质量: 347.11037605
• SMILES: c1(C(=O)N2CC(=O)N(Cc3c(F)cccc3)CC2)c(nc(s1)C)C
• Canonical SMILES: Cc1sc(c(n1)C)C(=O)N1CCN(C(=O)C1)Cc1ccccc1F
• InChI: InChI=1S/C17H18FN3O2S/c1-11-16(24-12(2)19-11)17(23)21-8-7-20(15(22)10-21)9-13-5-3-4-6-14(13)18/h3-6H,7-10H2,1-2H3
• InChIKey: OXBPDKKFLODQGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(dimethyl-1,3-thiazole-5-carbonyl)-1-[(2-fluorophenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-(dimethyl-1,3-thiazole-5-carbonyl)-1-[(2-fluorophenyl)methyl]piperazin-2-one
• 别名: 4-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-1-(2-fluorobenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.402054
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1308604
• LogD (pH = 7.4): 1.1309471
• Log P: 1.1309483
• 摩尔折射率: 89.5147 cm^3
• 极化性: 33.51489 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 0.52
• LOG S: -2.18
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3