1-(3,5-dimethylphenyl)-4-[3-(pyridin-3-yl)propanoyl]piperazin-2-one

• ChemBase编号: 466941
• 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)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)C(=O)CCc1cccnc1
• InChI: InChI=1S/C20H23N3O2/c1-15-10-16(2)12-18(11-15)23-9-8-22(14-20(23)25)19(24)6-5-17-4-3-7-21-13-17/h3-4,7,10-13H,5-6,8-9,14H2,1-2H3
• InChIKey: REPMJRJKWRVTTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.302338
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0180573
• LogD (pH = 7.4): 2.1086469
• Log P: 2.109969
• 摩尔折射率: 97.0165 cm^3
• 极化性: 37.116447 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: 2.1
• LOG S: -2.15
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4