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

• ChemBase编号: 760290
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C(=O)(N1CCN(C(=O)CCc2ccncc2)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)CCc1ccncc1
• InChI: InChI=1S/C20H23N3O3/c1-26-18-5-3-17(4-6-18)20(25)23-14-12-22(13-15-23)19(24)7-2-16-8-10-21-11-9-16/h3-6,8-11H,2,7,12-15H2,1H3
• InChIKey: VOOHOFZUQHVIPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-(pyridin-4-yl)propan-1-one
• IUPAC传统名: 1-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-(pyridin-4-yl)propan-1-one
• 别名: 1-(4-methoxybenzoyl)-4-[3-(4-pyridinyl)propanoyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1322511
• LogD (pH = 7.4): 1.247076
• Log P: 1.248817
• 摩尔折射率: 98.8803 cm^3
• 极化性: 37.74808 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: 0.99
• LOG S: -1.32
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5