4-{4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl}-2-(pyridin-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 817442
• 分子式: C28H28N4O4
• 平均质量: 484.54632
• 单一同位素质量: 484.2110554
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)CCc2ccc(cc2)OC)CC1)Cc1ncccc1
• Canonical SMILES: COc1ccc(cc1)CCC(=O)N1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C28H28N4O4/c1-36-22-11-8-20(9-12-22)10-13-25(33)31-17-15-30(16-18-31)24-7-4-6-23-26(24)28(35)32(27(23)34)19-21-5-2-3-14-29-21/h2-9,11-12,14H,10,13,15-19H2,1H3
• InChIKey: QMAPQYIRXMXMHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl}-2-(pyridin-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl}-2-(pyridin-2-ylmethyl)isoindole-1,3-dione
• 别名: 4-{4-[3-(4-methoxyphenyl)propanoyl]-1-piperazinyl}-2-(2-pyridinylmethyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.7915535
• LogD (pH = 7.4): 2.8084466
• Log P: 2.8086667
• 摩尔折射率: 136.681 cm^3
• 极化性: 51.294544 Å^3
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.09
• LOG S: -5.06
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 6