4-[(2-fluorophenyl)methyl]-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazin-2-one

• ChemBase编号: 362831
• 分子式: C17H22FN3O2
• 平均质量: 319.3738832
• 单一同位素质量: 319.16960518
• SMILES: C(C1N(Cc2c(F)cccc2)CCNC1=O)C(=O)N1CCCC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCCC1)Cc1ccccc1F
• InChI: InChI=1S/C17H22FN3O2/c18-14-6-2-1-5-13(14)12-21-10-7-19-17(23)15(21)11-16(22)20-8-3-4-9-20/h1-2,5-6,15H,3-4,7-12H2,(H,19,23)
• InChIKey: SUMRVBFWEYHSIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-fluorophenyl)methyl]-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazin-2-one
• IUPAC传统名: 4-[(2-fluorophenyl)methyl]-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazin-2-one
• 别名: 4-(2-fluorobenzyl)-3-[2-oxo-2-(1-pyrrolidinyl)ethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.51886
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.35161415
• LogD (pH = 7.4): 0.745432
• Log P: 0.75369567
• 摩尔折射率: 85.3375 cm^3
• 极化性: 32.757984 Å^3
• 极化表面积: 52.65 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: 1.75
• LOG S: -0.96
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4