4-[4-(4-fluorophenyl)butanoyl]-1-phenylpiperazin-2-one

• ChemBase编号: 546046
• 分子式: C20H21FN2O2
• 平均质量: 340.3913432
• 单一同位素质量: 340.15870614
• SMILES: N1(C(=O)CN(C(=O)CCCc2ccc(F)cc2)CC1)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)CCCC(=O)N1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C20H21FN2O2/c21-17-11-9-16(10-12-17)5-4-8-19(24)22-13-14-23(20(25)15-22)18-6-2-1-3-7-18/h1-3,6-7,9-12H,4-5,8,13-15H2
• InChIKey: RCYMEMVRXOVFPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-fluorophenyl)butanoyl]-1-phenylpiperazin-2-one
• IUPAC传统名: 4-[4-(4-fluorophenyl)butanoyl]-1-phenylpiperazin-2-one
• 别名: 4-[4-(4-fluorophenyl)butanoyl]-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.302905
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8880692
• LogD (pH = 7.4): 2.8880692
• Log P: 2.8880692
• 摩尔折射率: 93.9084 cm^3
• 极化性: 35.988003 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.36
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5