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

• ChemBase编号: 469469
• 分子式: C32H31N3O4
• 平均质量: 521.60624
• 单一同位素质量: 521.23145649
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2c3c(ccc2OC)cccc3)CC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc2c(c1CN1CCN(CC1)c1cccc3c1C(=O)N(C3=O)Cc1ccc(cc1)OC)cccc2
• InChI: InChI=1S/C32H31N3O4/c1-38-24-13-10-22(11-14-24)20-35-31(36)26-8-5-9-28(30(26)32(35)37)34-18-16-33(17-19-34)21-27-25-7-4-3-6-23(25)12-15-29(27)39-2/h3-15H,16-21H2,1-2H3
• InChIKey: VAIYWPYJVJAJPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2-methoxynaphthalen-1-yl)methyl]piperazin-1-yl}-2-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[(2-methoxynaphthalen-1-yl)methyl]piperazin-1-yl}-2-[(4-methoxyphenyl)methyl]isoindole-1,3-dione
• 别名: 2-(4-methoxybenzyl)-4-{4-[(2-methoxy-1-naphthyl)methyl]-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): 2.7119653
• LogD (pH = 7.4): 4.4442515
• Log P: 4.995343
• 摩尔折射率: 153.292 cm^3
• 极化性: 58.84375 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: 5.77
• LOG S: -5.13
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5