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

• ChemBase编号: 674952
• 分子式: C26H31N3O3
• 平均质量: 433.54264
• 单一同位素质量: 433.23654187
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(CC1)CCCc1ccccc1)CC1OCCC1
• Canonical SMILES: O=C1c2c(cccc2C(=O)N1CC1CCCO1)N1CCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C26H31N3O3/c30-25-22-11-4-12-23(24(22)26(31)29(25)19-21-10-6-18-32-21)28-16-14-27(15-17-28)13-5-9-20-7-2-1-3-8-20/h1-4,7-8,11-12,21H,5-6,9-10,13-19H2
• InChIKey: RAYUZAMPKHNJLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(oxolan-2-ylmethyl)-4-[4-(3-phenylpropyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-(oxolan-2-ylmethyl)-4-[4-(3-phenylpropyl)piperazin-1-yl]isoindole-1,3-dione
• 别名: 4-[4-(3-phenylpropyl)-1-piperazinyl]-2-(tetrahydro-2-furanylmethyl)-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): 1.0542169
• LogD (pH = 7.4): 2.8271744
• Log P: 3.7485545
• 摩尔折射率: 126.9135 cm^3
• 极化性: 47.644558 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: 3.75
• LOG S: -4.59
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7