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

• ChemBase编号: 758784
• 分子式: C26H32FN3O2
• 平均质量: 437.5495832
• 单一同位素质量: 437.2478555
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(CC1)CC(CC)CC)CCc1cc(F)ccc1
• Canonical SMILES: CCC(CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CCc1cccc(c1)F)CC
• InChI: InChI=1S/C26H32FN3O2/c1-3-19(4-2)18-28-13-15-29(16-14-28)23-10-6-9-22-24(23)26(32)30(25(22)31)12-11-20-7-5-8-21(27)17-20/h5-10,17,19H,3-4,11-16,18H2,1-2H3
• InChIKey: LWUWWPRVPANDTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-ethylbutyl)piperazin-1-yl]-2-[2-(3-fluorophenyl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[4-(2-ethylbutyl)piperazin-1-yl]-2-[2-(3-fluorophenyl)ethyl]isoindole-1,3-dione
• 别名: 4-[4-(2-ethylbutyl)-1-piperazinyl]-2-[2-(3-fluorophenyl)ethyl]-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): 2.1293564
• LogD (pH = 7.4): 3.8317778
• Log P: 5.161539
• 摩尔折射率: 127.2204 cm^3
• 极化性: 47.40961 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.98
• LOG S: -5.36
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6