2-[(3-fluorophenyl)methyl]-4-[4-(2,3,4-trimethoxybenzoyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 561158
• 分子式: C29H28FN3O6
• 平均质量: 533.5475232
• 单一同位素质量: 533.19621385
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)c2c(c(c(cc2)OC)OC)OC)CC1)Cc1cc(F)ccc1
• Canonical SMILES: COc1c(ccc(c1OC)OC)C(=O)N1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccc(c1)F
• InChI: InChI=1S/C29H28FN3O6/c1-37-23-11-10-21(25(38-2)26(23)39-3)27(34)32-14-12-31(13-15-32)22-9-5-8-20-24(22)29(36)33(28(20)35)17-18-6-4-7-19(30)16-18/h4-11,16H,12-15,17H2,1-3H3
• InChIKey: BSMLAFDMYUBNAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-fluorophenyl)methyl]-4-[4-(2,3,4-trimethoxybenzoyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(3-fluorophenyl)methyl]-4-[4-(2,3,4-trimethoxybenzoyl)piperazin-1-yl]isoindole-1,3-dione
• 别名: 2-(3-fluorobenzyl)-4-[4-(2,3,4-trimethoxybenzoyl)-1-piperazinyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.3474915
• LogD (pH = 7.4): 3.3474925
• Log P: 3.3474925
• 摩尔折射率: 143.8505 cm^3
• 极化性: 53.073307 Å^3
• 极化表面积: 88.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.02
• LOG S: -5.94
• 极化表面积: 88.62 Å^2
• 可自由旋转的化学键: 4