2-[2-(3-fluorophenyl)ethyl]-4-[4-(furan-3-ylmethyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 698959
• 分子式: C25H24FN3O3
• 平均质量: 433.4747632
• 单一同位素质量: 433.18016986
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2cocc2)CC1)CCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)Cc1cocc1
• InChI: InChI=1S/C25H24FN3O3/c26-20-4-1-3-18(15-20)7-9-29-24(30)21-5-2-6-22(23(21)25(29)31)28-12-10-27(11-13-28)16-19-8-14-32-17-19/h1-6,8,14-15,17H,7,9-13,16H2
• InChIKey: POHWQCFWKIOLPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-fluorophenyl)ethyl]-4-[4-(furan-3-ylmethyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[2-(3-fluorophenyl)ethyl]-4-[4-(furan-3-ylmethyl)piperazin-1-yl]isoindole-1,3-dione
• 别名: 2-[2-(3-fluorophenyl)ethyl]-4-[4-(3-furylmethyl)-1-piperazinyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2740598
• LogD (pH = 7.4): 3.7117596
• Log P: 3.8928175
• 摩尔折射率: 121.4002 cm^3
• 极化性: 44.68429 Å^3
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.41
• LOG S: -4.24
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 6