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

• ChemBase编号: 708371
• 分子式: C17H21F2N3O2
• 平均质量: 337.3643464
• 单一同位素质量: 337.16018337
• SMILES: C(C1N(Cc2c(c(F)ccc2)F)CCNC1=O)C(=O)N1CCCC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCCC1)Cc1cccc(c1F)F
• InChI: InChI=1S/C17H21F2N3O2/c18-13-5-3-4-12(16(13)19)11-22-9-6-20-17(24)14(22)10-15(23)21-7-1-2-8-21/h3-5,14H,1-2,6-11H2,(H,20,24)
• InChIKey: JPEHBJHNTZHKAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.795591
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.763609
• LogD (pH = 7.4): 0.89443743
• Log P: 0.8963976
• 摩尔折射率: 85.5539 cm^3
• 极化性: 32.495903 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: 0.17
• LOG S: -3.12
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4