4-(1-ethyl-5-oxopyrrolidine-3-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 499187
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: C1(C(=O)N2CC(=O)N(Cc3cc(OC)ccc3)CC2)CN(C(=O)C1)CC
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)C1CN(C(=O)C1)CC
• InChI: InChI=1S/C19H25N3O4/c1-3-20-12-15(10-17(20)23)19(25)22-8-7-21(18(24)13-22)11-14-5-4-6-16(9-14)26-2/h4-6,9,15H,3,7-8,10-13H2,1-2H3
• InChIKey: GWFPBJWUKSDMIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethyl-5-oxopyrrolidine-3-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-(1-ethyl-5-oxopyrrolidine-3-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• 别名: 4-[(1-ethyl-5-oxo-3-pyrrolidinyl)carbonyl]-1-(3-methoxybenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.416523
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4663941
• LogD (pH = 7.4): -0.46639407
• Log P: -0.46639407
• 摩尔折射率: 96.4117 cm^3
• 极化性: 37.149906 Å^3
• 极化表面积: 70.16 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: 0
• Log P: 0.09
• LOG S: -3.21
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5