2-[2-(3-fluorophenyl)ethyl]-4-{4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 735525
• 分子式: C30H32FN3O5
• 平均质量: 533.5905832
• 单一同位素质量: 533.23259936
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2cc(c(c(c2)OC)OC)OC)CC1)CCc1cc(F)ccc1
• Canonical SMILES: COc1cc(CN2CCN(CC2)c2cccc3c2C(=O)N(C3=O)CCc2cccc(c2)F)cc(c1OC)OC
• InChI: InChI=1S/C30H32FN3O5/c1-37-25-17-21(18-26(38-2)28(25)39-3)19-32-12-14-33(15-13-32)24-9-5-8-23-27(24)30(36)34(29(23)35)11-10-20-6-4-7-22(31)16-20/h4-9,16-18H,10-15,19H2,1-3H3
• InChIKey: TZNZCQGXDOUPQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-fluorophenyl)ethyl]-4-{4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[2-(3-fluorophenyl)ethyl]-4-{4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl}isoindole-1,3-dione
• 别名: 2-[2-(3-fluorophenyl)ethyl]-4-[4-(3,4,5-trimethoxybenzyl)-1-piperazinyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

Provided by Chembridge

• Log P: 4.53
• LOG S: -5.28
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0

JChem

• 摩尔折射率: 148.2764 cm^3
• 极化性: 55.38164 Å^3
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.9419055
• LogD (pH = 7.4): 4.178138
• Log P: 4.279558