4-{4-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}-2-[(2-fluorophenyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 764075
• 分子式: C27H23ClFN3O4
• 平均质量: 507.9406232
• 单一同位素质量: 507.13611213
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2c(cc3c(c2)OCO3)Cl)CC1)Cc1c(F)cccc1
• Canonical SMILES: O=C1c2c(cccc2C(=O)N1Cc1ccccc1F)N1CCN(CC1)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C27H23ClFN3O4/c28-20-13-24-23(35-16-36-24)12-18(20)14-30-8-10-31(11-9-30)22-7-3-5-19-25(22)27(34)32(26(19)33)15-17-4-1-2-6-21(17)29/h1-7,12-13H,8-11,14-16H2
• InChIKey: REMVVVHONROWBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}-2-[(2-fluorophenyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}-2-[(2-fluorophenyl)methyl]isoindole-1,3-dione
• 别名: 4-{4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-piperazinyl}-2-(2-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): 3.8058913
• LogD (pH = 7.4): 4.6560564
• Log P: 4.691189
• 摩尔折射率: 134.7035 cm^3
• 极化性: 50.35677 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.25
• LOG S: -4.4
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5