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

• ChemBase编号: 362792
• 分子式: C17H22FN3O2
• 平均质量: 319.3738832
• 单一同位素质量: 319.16960518
• SMILES: C(C1N(Cc2cc(F)ccc2)CCNC1=O)C(=O)N1CCCC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCCC1)Cc1cccc(c1)F
• InChI: InChI=1S/C17H22FN3O2/c18-14-5-3-4-13(10-14)12-21-9-6-19-17(23)15(21)11-16(22)20-7-1-2-8-20/h3-5,10,15H,1-2,6-9,11-12H2,(H,19,23)
• InChIKey: DPHNIMIIFAWPLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.518567
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.24760917
• LogD (pH = 7.4): 0.7417767
• Log P: 0.75369567
• 摩尔折射率: 85.3375 cm^3
• 极化性: 32.758114 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: -0.92
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4