4-[4-(2,2-dimethylpropyl)piperazin-1-yl]-2-(3-methoxypropyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 736639
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C1(=O)c2c(C(=O)N1CCCOC)cccc2N1CCN(CC(C)(C)C)CC1
• Canonical SMILES: COCCCN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)CC(C)(C)C
• InChI: InChI=1S/C21H31N3O3/c1-21(2,3)15-22-10-12-23(13-11-22)17-8-5-7-16-18(17)20(26)24(19(16)25)9-6-14-27-4/h5,7-8H,6,9-15H2,1-4H3
• InChIKey: UFRZFPSNKWPDAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2,2-dimethylpropyl)piperazin-1-yl]-2-(3-methoxypropyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[4-(2,2-dimethylpropyl)piperazin-1-yl]-2-(3-methoxypropyl)isoindole-1,3-dione
• 别名: 4-[4-(2,2-dimethylpropyl)-1-piperazinyl]-2-(3-methoxypropyl)-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): -0.13428755
• LogD (pH = 7.4): 1.6398414
• Log P: 2.5075507
• 摩尔折射率: 108.7414 cm^3
• 极化性: 40.702045 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.97
• LOG S: -2.72
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6