4-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-3-(3-fluorophenyl)piperazin-2-one

• ChemBase编号: 532563
• 分子式: C17H18FN3O2S
• 平均质量: 347.4071232
• 单一同位素质量: 347.11037605
• SMILES: c1(C(=O)N2C(C(=O)NCC2)c2cc(F)ccc2)c(nc(s1)C)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCNC(=O)C1c1cccc(c1)F)C
• InChI: InChI=1S/C17H18FN3O2S/c1-3-13-15(24-10(2)20-13)17(23)21-8-7-19-16(22)14(21)11-5-4-6-12(18)9-11/h4-6,9,14H,3,7-8H2,1-2H3,(H,19,22)
• InChIKey: ULGBIOJCCLTKCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.884642
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8196901
• LogD (pH = 7.4): 1.8197621
• Log P: 1.8197644
• 摩尔折射率: 88.9902 cm^3
• 极化性: 33.51331 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 0.08
• LOG S: -3.11
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3