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

• ChemBase编号: 534097
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C(C1N(Cc2ccc(cc2)OCC)CCNC1=O)C(=O)N1CCCC1
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)N1CCCC1
• InChI: InChI=1S/C19H27N3O3/c1-2-25-16-7-5-15(6-8-16)14-22-12-9-20-19(24)17(22)13-18(23)21-10-3-4-11-21/h5-8,17H,2-4,9-14H2,1H3,(H,20,24)
• InChIKey: RDJSJUVTCKRHOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.970609
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.04608884
• LogD (pH = 7.4): 0.7845628
• Log P: 0.8101304
• 摩尔折射率: 96.3329 cm^3
• 极化性: 37.43285 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.23
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6