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

• ChemBase编号: 600295
• 分子式: C32H33FN4O3
• 平均质量: 540.6278232
• 单一同位素质量: 540.25366916
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCN(CC2)c2ccccc2)CCC1)CCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCN1C(=O)c2c(C1=O)cccc2N1CCCC(C1)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C32H33FN4O3/c33-25-9-4-7-23(21-25)14-16-37-31(39)27-12-5-13-28(29(27)32(37)40)36-15-6-8-24(22-36)30(38)35-19-17-34(18-20-35)26-10-2-1-3-11-26/h1-5,7,9-13,21,24H,6,8,14-20,22H2
• InChIKey: SUGZVDFBCHOWKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-fluorophenyl)ethyl]-4-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[2-(3-fluorophenyl)ethyl]-4-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
• 别名: 2-[2-(3-fluorophenyl)ethyl]-4-{3-[(4-phenyl-1-piperazinyl)carbonyl]-1-piperidinyl}-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): 4.784961
• LogD (pH = 7.4): 4.7886
• Log P: 4.7886467
• 摩尔折射率: 154.6162 cm^3
• 极化性: 57.11156 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.31
• LOG S: -7.24
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 6