2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(2-methoxybenzoyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 328565
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: C(=O)(c1c(OC)cccc1)N1CCN(C(=O)CC2c3c(CC2)cccc3)CC1
• Canonical SMILES: COc1ccccc1C(=O)N1CCN(CC1)C(=O)CC1CCc2c1cccc2
• InChI: InChI=1S/C23H26N2O3/c1-28-21-9-5-4-8-20(21)23(27)25-14-12-24(13-15-25)22(26)16-18-11-10-17-6-2-3-7-19(17)18/h2-9,18H,10-16H2,1H3
• InChIKey: GKPIDBNRYQFUEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(2-methoxybenzoyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(2-methoxybenzoyl)piperazin-1-yl]ethanone
• 别名: 1-(2,3-dihydro-1H-inden-1-ylacetyl)-4-(2-methoxybenzoyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8032038
• LogD (pH = 7.4): 2.803204
• Log P: 2.803204
• 摩尔折射率: 108.8248 cm^3
• 极化性: 41.51883 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: 2.7
• LOG S: -4.26
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4