4-{4-[2-(2-methylphenyl)acetyl]piperazin-1-yl}-2-(naphthalen-1-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 694349
• 分子式: C32H29N3O3
• 平均质量: 503.59096
• 单一同位素质量: 503.2208918
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)Cc2c(C)cccc2)CC1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(N1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccc2c1cccc2)Cc1ccccc1C
• InChI: InChI=1S/C32H29N3O3/c1-22-8-2-3-10-24(22)20-29(36)34-18-16-33(17-19-34)28-15-7-14-27-30(28)32(38)35(31(27)37)21-25-12-6-11-23-9-4-5-13-26(23)25/h2-15H,16-21H2,1H3
• InChIKey: KTCPGHMNWHJAKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[2-(2-methylphenyl)acetyl]piperazin-1-yl}-2-(naphthalen-1-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[2-(2-methylphenyl)acetyl]piperazin-1-yl}-2-(naphthalen-1-ylmethyl)isoindole-1,3-dione
• 别名: 4-{4-[(2-methylphenyl)acetyl]-1-piperazinyl}-2-(1-naphthylmethyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.1608667
• LogD (pH = 7.4): 5.160868
• Log P: 5.160868
• 摩尔折射率: 149.7873 cm^3
• 极化性: 57.10477 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.96
• LOG S: -6.87
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5