4-[(5-acetylthiophen-3-yl)methyl]-3-(3-fluorophenyl)piperazin-2-one

• ChemBase编号: 781265
• 分子式: C17H17FN2O2S
• 平均质量: 332.3924832
• 单一同位素质量: 332.09947701
• SMILES: N1(C(C(=O)NCC1)c1cc(F)ccc1)Cc1cc(sc1)C(=O)C
• Canonical SMILES: O=C1NCCN(C1c1cccc(c1)F)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C17H17FN2O2S/c1-11(21)15-7-12(10-23-15)9-20-6-5-19-17(22)16(20)13-3-2-4-14(18)8-13/h2-4,7-8,10,16H,5-6,9H2,1H3,(H,19,22)
• InChIKey: YVWBEVUUBUCLFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-acetylthiophen-3-yl)methyl]-3-(3-fluorophenyl)piperazin-2-one
• IUPAC传统名: 4-[(5-acetylthiophen-3-yl)methyl]-3-(3-fluorophenyl)piperazin-2-one
• 别名: 4-[(5-acetyl-3-thienyl)methyl]-3-(3-fluorophenyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 12.954161
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1734896
• LogD (pH = 7.4): 2.1873138
• Log P: 2.1874945
• 摩尔折射率: 87.3022 cm^3
• 极化性: 33.23214 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.11
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4