5-methyl-1-(3-methylphenyl)-4-[3-(pyridin-3-yl)propanoyl]piperazin-2-one

• ChemBase编号: 849489
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: N1(C(=O)CN(C(=O)CCc2cnccc2)C(C1)C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)N1CC(C)N(CC1=O)C(=O)CCc1cccnc1
• InChI: InChI=1S/C20H23N3O2/c1-15-5-3-7-18(11-15)23-13-16(2)22(14-20(23)25)19(24)9-8-17-6-4-10-21-12-17/h3-7,10-12,16H,8-9,13-14H2,1-2H3
• InChIKey: FLZHRHBKQWQKEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-(3-methylphenyl)-4-[3-(pyridin-3-yl)propanoyl]piperazin-2-one
• IUPAC传统名: 5-methyl-1-(3-methylphenyl)-4-[3-(pyridin-3-yl)propanoyl]piperazin-2-one
• 别名: 5-methyl-1-(3-methylphenyl)-4-[3-(3-pyridinyl)propanoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.290965
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.921211
• LogD (pH = 7.4): 2.0118003
• Log P: 2.0131226
• 摩尔折射率: 96.3941 cm^3
• 极化性: 37.193672 Å^3
• 极化表面积: 53.51 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: 2.14
• LOG S: -2.19
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4