4-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-2-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 361979
• 分子式: C28H26FN3O5
• 平均质量: 503.5215432
• 单一同位素质量: 503.18564917
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)c2c(OC)cccc2OC)CC1)Cc1cc(F)ccc1
• Canonical SMILES: COc1cccc(c1C(=O)N1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccc(c1)F)OC
• InChI: InChI=1S/C28H26FN3O5/c1-36-22-10-5-11-23(37-2)25(22)27(34)31-14-12-30(13-15-31)21-9-4-8-20-24(21)28(35)32(26(20)33)17-18-6-3-7-19(29)16-18/h3-11,16H,12-15,17H2,1-2H3
• InChIKey: ISMNZVRWZYWVEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-2-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-2-[(3-fluorophenyl)methyl]isoindole-1,3-dione
• 别名: 4-[4-(2,6-dimethoxybenzoyl)-1-piperazinyl]-2-(3-fluorobenzyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.5051627
• LogD (pH = 7.4): 3.505164
• Log P: 3.505164
• 摩尔折射率: 137.3873 cm^3
• 极化性: 50.528336 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.77
• LOG S: -5.92
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 4