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

• ChemBase编号: 529220
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: C(=O)(N1CCN(C(=O)Cc2cnccc2)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)Cc1cccnc1
• InChI: InChI=1S/C19H21N3O3/c1-25-17-6-4-16(5-7-17)19(24)22-11-9-21(10-12-22)18(23)13-15-3-2-8-20-14-15/h2-8,14H,9-13H2,1H3
• InChIKey: IGNQVBUTDMOHKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7232142
• LogD (pH = 7.4): 0.8031014
• Log P: 0.8042483
• 摩尔折射率: 94.2793 cm^3
• 极化性: 35.90885 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.48
• LOG S: -0.78
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4