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

• ChemBase编号: 513754
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C1(=O)N(CCN(C1C)CCC(=O)N1CCCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)CCC(=O)N1CCCC1
• InChI: InChI=1S/C19H27N3O3/c1-15-19(24)22(16-5-7-17(25-2)8-6-16)14-13-20(15)12-9-18(23)21-10-3-4-11-21/h5-8,15H,3-4,9-14H2,1-2H3
• InChIKey: VSHWQVHVXKQCRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.576849
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.019168654
• LogD (pH = 7.4): 0.926147
• Log P: 0.96729183
• 摩尔折射率: 96.3946 cm^3
• 极化性: 37.422787 Å^3
• 极化表面积: 53.09 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: 1.78
• LOG S: -3.24
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5