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

• ChemBase编号: 638636
• 分子式: C24H25F2N3O3
• 平均质量: 441.4704064
• 单一同位素质量: 441.18639812
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2cc(c(cc2)F)F)CC1)CC1OCCC1
• Canonical SMILES: O=C1c2c(cccc2C(=O)N1CC1CCCO1)N1CCN(CC1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C24H25F2N3O3/c25-19-7-6-16(13-20(19)26)14-27-8-10-28(11-9-27)21-5-1-4-18-22(21)24(31)29(23(18)30)15-17-3-2-12-32-17/h1,4-7,13,17H,2-3,8-12,14-15H2
• InChIKey: LTHBRAWWJLWWAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.306562
• LogD (pH = 7.4): 3.25465
• Log P: 3.3007286
• 摩尔折射率: 117.9903 cm^3
• 极化性: 43.440945 Å^3
• 极化表面积: 53.09 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: 0
• Log P: 3.45
• LOG S: -4.2
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5