1-(3-methoxyphenyl)-6-methyl-4-[2-(pyridin-3-yl)acetyl]piperazin-2-one

• ChemBase编号: 675638
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: N1(C(=O)CN(C(=O)Cc2cnccc2)CC1C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1C(C)CN(CC1=O)C(=O)Cc1cccnc1
• InChI: InChI=1S/C19H21N3O3/c1-14-12-21(18(23)9-15-5-4-8-20-11-15)13-19(24)22(14)16-6-3-7-17(10-16)25-2/h3-8,10-11,14H,9,12-13H2,1-2H3
• InChIKey: ZCMLUUBFKGPHFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxyphenyl)-6-methyl-4-[2-(pyridin-3-yl)acetyl]piperazin-2-one
• IUPAC传统名: 1-(3-methoxyphenyl)-6-methyl-4-[2-(pyridin-3-yl)acetyl]piperazin-2-one
• 别名: 1-(3-methoxyphenyl)-6-methyl-4-(3-pyridinylacetyl)-2-piperazinone

理论计算性质

JChem

• 摩尔折射率: 93.2151 cm^3
• 极化性: 36.111874 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.27503
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8164275
• LogD (pH = 7.4): 0.89631444
• Log P: 0.8974613

Provided by Chembridge

• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 3.38
• LOG S: -2.07