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

• ChemBase编号: 730762
• 分子式: C23H20ClN3O2S
• 平均质量: 437.9418
• 单一同位素质量: 437.09647558
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2cscc2)CC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)N1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)Cc1cscc1
• InChI: InChI=1S/C23H20ClN3O2S/c24-17-3-1-4-18(13-17)27-22(28)19-5-2-6-20(21(19)23(27)29)26-10-8-25(9-11-26)14-16-7-12-30-15-16/h1-7,12-13,15H,8-11,14H2
• InChIKey: CUHZTAVFBQASEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenyl)-4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-(3-chlorophenyl)-4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]isoindole-1,3-dione
• 别名: 2-(3-chlorophenyl)-4-[4-(3-thienylmethyl)-1-piperazinyl]-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): 2.753658
• LogD (pH = 7.4): 4.3430185
• Log P: 4.6391807
• 摩尔折射率: 120.991 cm^3
• 极化性: 45.356 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.51
• LOG S: -4.68
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4