1-(4-methoxyphenyl)-3-methyl-4-[3-(morpholin-4-yl)propanoyl]piperazin-2-one

• ChemBase编号: 582332
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: C1(=O)N(CCN(C1C)C(=O)CCN1CCOCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)C(=O)CCN1CCOCC1
• InChI: InChI=1S/C19H27N3O4/c1-15-19(24)22(16-3-5-17(25-2)6-4-16)10-9-21(15)18(23)7-8-20-11-13-26-14-12-20/h3-6,15H,7-14H2,1-2H3
• InChIKey: MFGKTEYDKCWLOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-3-methyl-4-[3-(morpholin-4-yl)propanoyl]piperazin-2-one
• IUPAC传统名: 1-(4-methoxyphenyl)-3-methyl-4-[3-(morpholin-4-yl)propanoyl]piperazin-2-one
• 别名: 1-(4-methoxyphenyl)-3-methyl-4-[3-(4-morpholinyl)propanoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 16.325855
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2436359
• LogD (pH = 7.4): 0.1730223
• Log P: 0.3429939
• 摩尔折射率: 97.9281 cm^3
• 极化性: 38.132965 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 0.52
• LOG S: -2.28
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5