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

• ChemBase编号: 455270
• 分子式: C18H24FN3O3
• 平均质量: 349.3998632
• 单一同位素质量: 349.18016986
• SMILES: C(C1N(Cc2c(cc(cc2)OC)F)CCNC1=O)C(=O)N1CCCC1
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)N1CCCC1
• InChI: InChI=1S/C18H24FN3O3/c1-25-14-5-4-13(15(19)10-14)12-22-9-6-20-18(24)16(22)11-17(23)21-7-2-3-8-21/h4-5,10,16H,2-3,6-9,11-12H2,1H3,(H,20,24)
• InChIKey: NIACBJBGZVVGOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.246143
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3584403
• LogD (pH = 7.4): 0.59205467
• Log P: 0.5960244
• 摩尔折射率: 91.8007 cm^3
• 极化性: 35.300526 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 1.8
• LOG S: -0.85
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4