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

• ChemBase编号: 694942
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(C(=O)CN(C(C1)C)CCC(=O)N1CCCC1)c1ccc(cc1)C
• Canonical SMILES: CC1CN(C(=O)CN1CCC(=O)N1CCCC1)c1ccc(cc1)C
• InChI: InChI=1S/C19H27N3O2/c1-15-5-7-17(8-6-15)22-13-16(2)21(14-19(22)24)12-9-18(23)20-10-3-4-11-20/h5-8,16H,3-4,9-14H2,1-2H3
• InChIKey: LRBXGTLRIHWJOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-(4-methylphenyl)-4-[3-oxo-3-(pyrrolidin-1-yl)propyl]piperazin-2-one
• IUPAC传统名: 5-methyl-1-(4-methylphenyl)-4-[3-oxo-3-(pyrrolidin-1-yl)propyl]piperazin-2-one
• 别名: 5-methyl-1-(4-methylphenyl)-4-[3-oxo-3-(1-pyrrolidinyl)propyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.535599
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4719857
• LogD (pH = 7.4): 1.4378184
• Log P: 1.4861952
• 摩尔折射率: 94.8975 cm^3
• 极化性: 36.663414 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.68
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4