4-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]-2-[2-(2-fluorophenyl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 464892
• 分子式: C28H33FN4O3
• 平均质量: 492.5850232
• 单一同位素质量: 492.25366916
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCN(CC2)CC)CC1)CCc1c(F)cccc1
• Canonical SMILES: CCN1CCN(CC1)C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CCc1ccccc1F
• InChI: InChI=1S/C28H33FN4O3/c1-2-30-16-18-32(19-17-30)26(34)21-10-13-31(14-11-21)24-9-5-7-22-25(24)28(36)33(27(22)35)15-12-20-6-3-4-8-23(20)29/h3-9,21H,2,10-19H2,1H3
• InChIKey: KKBCHKCDNBHEOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]-2-[2-(2-fluorophenyl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]-2-[2-(2-fluorophenyl)ethyl]isoindole-1,3-dione
• 别名: 4-{4-[(4-ethyl-1-piperazinyl)carbonyl]-1-piperidinyl}-2-[2-(2-fluorophenyl)ethyl]-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): 1.3972064
• LogD (pH = 7.4): 2.8863394
• Log P: 3.0984268
• 摩尔折射率: 139.0203 cm^3
• 极化性: 51.599346 Å^3
• 极化表面积: 64.17 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: 4.39
• LOG S: -4.22
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 5