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

• ChemBase编号: 861875
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C1(=O)N(CCN(C1C)C(=O)CCc1ncccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)C(=O)CCc1ccccn1
• InChI: InChI=1S/C20H23N3O3/c1-15-20(25)23(17-7-9-18(26-2)10-8-17)14-13-22(15)19(24)11-6-16-5-3-4-12-21-16/h3-5,7-10,12,15H,6,11,13-14H2,1-2H3
• InChIKey: HOMSRJWHUUOEJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.325876
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3219757
• LogD (pH = 7.4): 1.36752
• Log P: 1.3681351
• 摩尔折射率: 97.4674 cm^3
• 极化性: 37.951668 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