2-(cyclopent-2-en-1-yl)-1-[4-(3-methoxybenzoyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 463822
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: C(=O)(N1CCN(C(=O)CC2C=CCC2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)CC1C=CCC1
• InChI: InChI=1S/C19H24N2O3/c1-24-17-8-4-7-16(14-17)19(23)21-11-9-20(10-12-21)18(22)13-15-5-2-3-6-15/h2,4-5,7-8,14-15H,3,6,9-13H2,1H3
• InChIKey: JSQNJFJQYWVAQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopent-2-en-1-yl)-1-[4-(3-methoxybenzoyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(cyclopent-2-en-1-yl)-1-[4-(3-methoxybenzoyl)piperazin-1-yl]ethanone
• 别名: 1-(2-cyclopenten-1-ylacetyl)-4-(3-methoxybenzoyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6831938
• LogD (pH = 7.4): 1.6831943
• Log P: 1.6831943
• 摩尔折射率: 94.0072 cm^3
• 极化性: 35.448513 Å^3
• 极化表面积: 49.85 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: 2.18
• LOG S: -2.77
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3