4-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-1-[(4-methoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 566994
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: N1(C(=O)CC2c3c(CC2)cccc3)CC(=O)N(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1=O)C(=O)CC1CCc2c1cccc2
• InChI: InChI=1S/C23H26N2O3/c1-28-20-10-6-17(7-11-20)15-24-12-13-25(16-23(24)27)22(26)14-19-9-8-18-4-2-3-5-21(18)19/h2-7,10-11,19H,8-9,12-16H2,1H3
• InChIKey: KJPXQJQFALKEPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-1-[(4-methoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-1-[(4-methoxyphenyl)methyl]piperazin-2-one
• 别名: 4-(2,3-dihydro-1H-inden-1-ylacetyl)-1-(4-methoxybenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.41695
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5463564
• LogD (pH = 7.4): 2.5463567
• Log P: 2.5463567
• 摩尔折射率: 108.1768 cm^3
• 极化性: 41.73174 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 3.03
• LOG S: -4.55
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5