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

• ChemBase编号: 816817
• 分子式: C21H20FN3O3
• 平均质量: 381.4002032
• 单一同位素质量: 381.14886974
• SMILES: N1(C(=O)c2ccc(N3C(=O)CCC3)cc2)C(C(=O)NCC1)c1cc(F)ccc1
• Canonical SMILES: O=C1NCCN(C1c1cccc(c1)F)C(=O)c1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C21H20FN3O3/c22-16-4-1-3-15(13-16)19-20(27)23-10-12-25(19)21(28)14-6-8-17(9-7-14)24-11-2-5-18(24)26/h1,3-4,6-9,13,19H,2,5,10-12H2,(H,23,27)
• InChIKey: YBXKZABSTKXDHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.930726
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4023408
• LogD (pH = 7.4): 1.4023397
• Log P: 1.4023408
• 摩尔折射率: 101.2128 cm^3
• 极化性: 38.13974 Å^3
• 极化表面积: 69.72 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: -0.31
• LOG S: -3.03
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3