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

• ChemBase编号: 737198
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: N1(C(=O)CN(C(=O)CCc2cnccc2)C(C1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)CCc1cccnc1
• InChI: InChI=1S/C20H23N3O3/c1-15-13-23(17-6-8-18(26-2)9-7-17)20(25)14-22(15)19(24)10-5-16-4-3-11-21-12-16/h3-4,6-9,11-12,15H,5,10,13-14H2,1-2H3
• InChIKey: MMKOXFOERVXRFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.296866
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2501183
• LogD (pH = 7.4): 1.3407078
• Log P: 1.3420299
• 摩尔折射率: 97.8161 cm^3
• 极化性: 37.95121 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.49
• LOG S: -1.75
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5