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

• ChemBase编号: 732774
• 分子式: C26H27N3O2S
• 平均质量: 445.57648
• 单一同位素质量: 445.18239812
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(CC(c2ccccc2)C)CC1)Cc1cscc1
• Canonical SMILES: O=C1c2c(cccc2C(=O)N1Cc1cscc1)N1CCN(CC1)CC(c1ccccc1)C
• InChI: InChI=1S/C26H27N3O2S/c1-19(21-6-3-2-4-7-21)16-27-11-13-28(14-12-27)23-9-5-8-22-24(23)26(31)29(25(22)30)17-20-10-15-32-18-20/h2-10,15,18-19H,11-14,16-17H2,1H3
• InChIKey: DIDGHAVUWFTEOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-phenylpropyl)piperazin-1-yl]-2-(thiophen-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[4-(2-phenylpropyl)piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione
• 别名: 4-[4-(2-phenylpropyl)-1-piperazinyl]-2-(3-thienylmethyl)-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): 1.9890169
• LogD (pH = 7.4): 3.756871
• Log P: 4.755285
• 摩尔折射率: 130.2478 cm^3
• 极化性: 48.553112 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.14
• LOG S: -5.33
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6