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

• ChemBase编号: 481250
• 分子式: C29H27N3O3S
• 平均质量: 497.60798
• 单一同位素质量: 497.17731274
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2c3c(ccc2OC)cccc3)CC1)Cc1cscc1
• Canonical SMILES: COc1ccc2c(c1CN1CCN(CC1)c1cccc3c1C(=O)N(C3=O)Cc1cscc1)cccc2
• InChI: InChI=1S/C29H27N3O3S/c1-35-26-10-9-21-5-2-3-6-22(21)24(26)18-30-12-14-31(15-13-30)25-8-4-7-23-27(25)29(34)32(28(23)33)17-20-11-16-36-19-20/h2-11,16,19H,12-15,17-18H2,1H3
• InChIKey: SJVAXRFIOFHJTE-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-(thiophen-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[(2-methoxynaphthalen-1-yl)methyl]piperazin-1-yl}-2-(thiophen-3-ylmethyl)isoindole-1,3-dione
• 别名: 4-{4-[(2-methoxy-1-naphthyl)methyl]-1-piperazinyl}-2-(3-thienylmethyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6500814
• LogD (pH = 7.4): 4.382367
• Log P: 4.9334564
• 摩尔折射率: 143.9346 cm^3
• 极化性: 54.96418 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.5
• LOG S: -5.3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5