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

• ChemBase编号: 857542
• 分子式: C24H23N3O3S
• 平均质量: 433.52272
• 单一同位素质量: 433.14601261
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2c(O)cccc2)CC1)Cc1cscc1
• Canonical SMILES: O=C1c2cccc(c2C(=O)N1Cc1ccsc1)N1CCN(CC1)Cc1ccccc1O
• InChI: InChI=1S/C24H23N3O3S/c28-21-7-2-1-4-18(21)15-25-9-11-26(12-10-25)20-6-3-5-19-22(20)24(30)27(23(19)29)14-17-8-13-31-16-17/h1-8,13,16,28H,9-12,14-15H2
• InChIKey: HITYVOVLMPITBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.970821
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1728956
• LogD (pH = 7.4): 2.9051113
• Log P: 3.2673795
• 摩尔折射率: 123.0021 cm^3
• 极化性: 45.561584 Å^3
• 极化表面积: 64.09 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: 4
• 质子供体: 1
• Log P: 3.74
• LOG S: -4.54
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5