1-[(3-fluorophenyl)methyl]-4-[4-(thiophen-2-yl)butanoyl]piperazin-2-one

• ChemBase编号: 769198
• 分子式: C19H21FN2O2S
• 平均质量: 360.4456432
• 单一同位素质量: 360.13077714
• SMILES: N1(C(=O)CN(C(=O)CCCc2sccc2)CC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1=O)C(=O)CCCc1cccs1
• InChI: InChI=1S/C19H21FN2O2S/c20-16-5-1-4-15(12-16)13-21-9-10-22(14-19(21)24)18(23)8-2-6-17-7-3-11-25-17/h1,3-5,7,11-12H,2,6,8-10,13-14H2
• InChIKey: MSTHOSHESQOEDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-4-[4-(thiophen-2-yl)butanoyl]piperazin-2-one
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-4-[4-(thiophen-2-yl)butanoyl]piperazin-2-one
• 别名: 1-(3-fluorobenzyl)-4-[4-(2-thienyl)butanoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.416948
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8674653
• LogD (pH = 7.4): 2.8674653
• Log P: 2.8674653
• 摩尔折射率: 95.7873 cm^3
• 极化性: 36.528263 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.19
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6