4-{4-[(4-methoxy-2,5-dimethylphenyl)methyl]piperazin-1-yl}-2-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 695742
• 分子式: C30H33N3O4
• 平均质量: 499.60072
• 单一同位素质量: 499.24710655
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2cc(c(cc2C)OC)C)CC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)Cc1cc(C)c(cc1C)OC
• InChI: InChI=1S/C30H33N3O4/c1-20-17-27(37-4)21(2)16-23(20)19-31-12-14-32(15-13-31)26-7-5-6-25-28(26)30(35)33(29(25)34)18-22-8-10-24(36-3)11-9-22/h5-11,16-17H,12-15,18-19H2,1-4H3
• InChIKey: PQCLJKUJOYRHHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(4-methoxy-2,5-dimethylphenyl)methyl]piperazin-1-yl}-2-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[(4-methoxy-2,5-dimethylphenyl)methyl]piperazin-1-yl}-2-[(4-methoxyphenyl)methyl]isoindole-1,3-dione
• 别名: 2-(4-methoxybenzyl)-4-[4-(4-methoxy-2,5-dimethylbenzyl)-1-piperazinyl]-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): 2.8050675
• LogD (pH = 7.4): 4.523454
• Log P: 5.032709
• 摩尔折射率: 146.9242 cm^3
• 极化性: 54.860165 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.55
• LOG S: -5.24
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5