4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-(thiophen-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 599865
• 分子式: C28H25N3O2S
• 平均质量: 467.582
• 单一同位素质量: 467.16674806
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2c3c(ccc2)cccc3)CC1)Cc1cscc1
• Canonical SMILES: O=C1c2c(cccc2C(=O)N1Cc1cscc1)N1CCN(CC1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C28H25N3O2S/c32-27-24-9-4-10-25(26(24)28(33)31(27)17-20-11-16-34-19-20)30-14-12-29(13-15-30)18-22-7-3-6-21-5-1-2-8-23(21)22/h1-11,16,19H,12-15,17-18H2
• InChIKey: UDVCFKRWFWDONC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-(thiophen-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione
• 别名: 4-[4-(1-naphthylmethyl)-1-piperazinyl]-2-(3-thienylmethyl)-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): 2.3834856
• LogD (pH = 7.4): 4.1558137
• Log P: 5.0911274
• 摩尔折射率: 137.4714 cm^3
• 极化性: 52.456615 Å^3
• 极化表面积: 43.86 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: 5.58
• LOG S: -5.49
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5