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

• ChemBase编号: 645061
• 分子式: C24H27N3O4
• 平均质量: 421.48888
• 单一同位素质量: 421.20015636
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2c(O)cccc2)CC1)CC1OCCC1
• Canonical SMILES: O=C1c2c(cccc2C(=O)N1CC1CCCO1)N1CCN(CC1)Cc1ccccc1O
• InChI: InChI=1S/C24H27N3O4/c28-21-9-2-1-5-17(21)15-25-10-12-26(13-11-25)20-8-3-7-19-22(20)24(30)27(23(19)29)16-18-6-4-14-31-18/h1-3,5,7-9,18,28H,4,6,10-16H2
• InChIKey: UKPCGKAMMAZCCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.970973
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.086268045
• LogD (pH = 7.4): 1.8184842
• Log P: 2.1808267
• 摩尔折射率: 119.5384 cm^3
• 极化性: 44.652893 Å^3
• 极化表面积: 73.32 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: 1
• Log P: 2.57
• LOG S: -3.87
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 5