4-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(thiophen-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 848627
• 分子式: C25H23N3O4S
• 平均质量: 461.53282
• 单一同位素质量: 461.14092723
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2cc3c(OCO3)cc2)CC1)Cc1cscc1
• Canonical SMILES: O=C1c2c(cccc2C(=O)N1Cc1cscc1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H23N3O4S/c29-24-19-2-1-3-20(23(19)25(30)28(24)14-18-6-11-33-15-18)27-9-7-26(8-10-27)13-17-4-5-21-22(12-17)32-16-31-21/h1-6,11-12,15H,7-10,13-14,16H2
• InChIKey: CZKOFXPQLJJIEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(thiophen-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione
• 别名: 4-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-2-(3-thienylmethyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1869836
• LogD (pH = 7.4): 3.570683
• Log P: 3.7248843
• 摩尔折射率: 126.7881 cm^3
• 极化性: 47.441273 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.97
• LOG S: -3.64
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5