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

• ChemBase编号: 315358
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C1(=O)N(c2cc(OC)ccc2)CCN(C1C)C(=O)CCc1cnccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(C(C1=O)C)C(=O)CCc1cccnc1
• InChI: InChI=1S/C20H23N3O3/c1-15-20(25)23(17-6-3-7-18(13-17)26-2)12-11-22(15)19(24)9-8-16-5-4-10-21-14-16/h3-7,10,13-15H,8-9,11-12H2,1-2H3
• InChIKey: ZVJFLULKALPTDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.31468
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4023075
• LogD (pH = 7.4): 1.4928969
• Log P: 1.4942192
• 摩尔折射率: 97.8912 cm^3
• 极化性: 37.952015 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: 1.75
• LOG S: -1.97
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5