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

• ChemBase编号: 480613
• 分子式: C18H22FN3O3
• 平均质量: 347.3839832
• 单一同位素质量: 347.1645198
• SMILES: N1(C(C(=O)NCC1)c1cc(F)ccc1)C(=O)CCCN1C(=O)CCC1
• Canonical SMILES: O=C1NCCN(C1c1cccc(c1)F)C(=O)CCCN1CCCC1=O
• InChI: InChI=1S/C18H22FN3O3/c19-14-5-1-4-13(12-14)17-18(25)20-8-11-22(17)16(24)7-3-10-21-9-2-6-15(21)23/h1,4-5,12,17H,2-3,6-11H2,(H,20,25)
• InChIKey: UTZJCZVPSXMLNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-4-[4-(2-oxopyrrolidin-1-yl)butanoyl]piperazin-2-one
• IUPAC传统名: 3-(3-fluorophenyl)-4-[4-(2-oxopyrrolidin-1-yl)butanoyl]piperazin-2-one
• 别名: 3-(3-fluorophenyl)-4-[4-(2-oxopyrrolidin-1-yl)butanoyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.150461
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.090456575
• LogD (pH = 7.4): 0.09045601
• Log P: 0.090456694
• 摩尔折射率: 89.718 cm^3
• 极化性: 34.3327 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: -0.59
• LOG S: -2.54
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5