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

• ChemBase编号: 382010
• 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)CCc2ccncc2)C(C1)C)c1c(C)cccc1
• Canonical SMILES: CC1CN(C(=O)CN1C(=O)CCc1ccncc1)c1ccccc1C
• InChI: InChI=1S/C20H23N3O2/c1-15-5-3-4-6-18(15)23-13-16(2)22(14-20(23)25)19(24)8-7-17-9-11-21-12-10-17/h3-6,9-12,16H,7-8,13-14H2,1-2H3
• InChIKey: OIYWGHIXUOTHSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.28966
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.896557
• LogD (pH = 7.4): 2.0113816
• Log P: 2.0131226
• 摩尔折射率: 96.3941 cm^3
• 极化性: 37.194077 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