1-methyl-4-{1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl}piperazin-2-one

• ChemBase编号: 840036
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: C1(C(=O)N2CC(=O)N(CC2)C)CN(C(=O)C1)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1CC(CC1=O)C(=O)N1CCN(C(=O)C1)C
• InChI: InChI=1S/C18H23N3O3/c1-13-3-5-14(6-4-13)10-21-11-15(9-16(21)22)18(24)20-8-7-19(2)17(23)12-20/h3-6,15H,7-12H2,1-2H3
• InChIKey: QTWXWLSLUUDTRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl}piperazin-2-one
• IUPAC传统名: 1-methyl-4-{1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl}piperazin-2-one
• 别名: 1-methyl-4-{[1-(4-methylbenzyl)-5-oxopyrrolidin-3-yl]carbonyl}piperazin-2-one

理论计算性质

JChem

• Acid pKa: 19.497786
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.15210938
• LogD (pH = 7.4): -0.15210935
• Log P: -0.15210935
• 摩尔折射率: 90.2411 cm^3
• 极化性: 34.537468 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.23
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3