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

• ChemBase编号: 635241
• 分子式: C26H31N3O5
• 平均质量: 465.54144
• 单一同位素质量: 465.22637111
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2cc(c(cc2)OC)OC)CC1)CC1OCCC1
• Canonical SMILES: COc1cc(ccc1OC)CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CC1CCCO1
• InChI: InChI=1S/C26H31N3O5/c1-32-22-9-8-18(15-23(22)33-2)16-27-10-12-28(13-11-27)21-7-3-6-20-24(21)26(31)29(25(20)30)17-19-5-4-14-34-19/h3,6-9,15,19H,4-5,10-14,16-17H2,1-2H3
• InChIKey: NWBWZXINFPZDAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl}-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl}-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
• 别名: 4-[4-(3,4-dimethoxybenzyl)-1-piperazinyl]-2-(tetrahydro-2-furanylmethyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.1204557
• LogD (pH = 7.4): 2.532387
• Log P: 2.6999822
• 摩尔折射率: 130.4839 cm^3
• 极化性: 49.09368 Å^3
• 极化表面积: 71.55 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: 6
• 质子供体: 0
• Log P: 2.89
• LOG S: -3.15
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 5