4-[4-(9H-fluoren-2-ylmethyl)piperazin-1-yl]-2-(3-methoxypropyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 745344
• 分子式: C30H31N3O3
• 平均质量: 481.58544
• 单一同位素质量: 481.23654187
• SMILES: C1(=O)c2c(C(=O)N1CCCOC)cccc2N1CCN(Cc2cc3c(c4c(C3)cccc4)cc2)CC1
• Canonical SMILES: COCCCN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)Cc1ccc2c(c1)Cc1c2cccc1
• InChI: InChI=1S/C30H31N3O3/c1-36-17-5-12-33-29(34)26-8-4-9-27(28(26)30(33)35)32-15-13-31(14-16-32)20-21-10-11-25-23(18-21)19-22-6-2-3-7-24(22)25/h2-4,6-11,18H,5,12-17,19-20H2,1H3
• InChIKey: MNEIQJOCQNSGRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(9H-fluoren-2-ylmethyl)piperazin-1-yl]-2-(3-methoxypropyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[4-(9H-fluoren-2-ylmethyl)piperazin-1-yl]-2-(3-methoxypropyl)isoindole-1,3-dione
• 别名: 4-[4-(9H-fluoren-2-ylmethyl)-1-piperazinyl]-2-(3-methoxypropyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• Acid pKa: 17.709309
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0689168
• LogD (pH = 7.4): 3.806407
• Log P: 4.3754935
• 摩尔折射率: 144.0271 cm^3
• 极化性: 54.912434 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.0
• LOG S: -5.48
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6