4-[1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 829596
• 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(CC2)c2ccc(cc2)C)CN(C(=O)C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)C(=O)N1CCN(C(=O)C1)c1ccc(cc1)C
• InChI: InChI=1S/C19H25N3O4/c1-14-3-5-16(6-4-14)22-8-7-21(13-18(22)24)19(25)15-11-17(23)20(12-15)9-10-26-2/h3-6,15H,7-13H2,1-2H3
• InChIKey: QBJGCHZOUJBGJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-{[1-(2-methoxyethyl)-5-oxo-3-pyrrolidinyl]carbonyl}-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.3056555
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.26559958
• LogD (pH = 7.4): -0.26559955
• Log P: -0.26559952
• 摩尔折射率: 96.4496 cm^3
• 极化性: 37.08168 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: 0.15
• LOG S: -3.26
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5