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

• ChemBase编号: 574063
• 分子式: C31H26FN3O3
• 平均质量: 507.5548432
• 单一同位素质量: 507.19581993
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)Cc2c3c(ccc2)cccc3)CC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1C(=O)c2c(C1=O)cccc2N1CCN(CC1)C(=O)Cc1cccc2c1cccc2
• InChI: InChI=1S/C31H26FN3O3/c32-24-10-3-6-21(18-24)20-35-30(37)26-12-5-13-27(29(26)31(35)38)33-14-16-34(17-15-33)28(36)19-23-9-4-8-22-7-1-2-11-25(22)23/h1-13,18H,14-17,19-20H2
• InChIKey: JDYWBYNPKBJECI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-fluorophenyl)methyl]-4-{4-[2-(naphthalen-1-yl)acetyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(3-fluorophenyl)methyl]-4-{4-[2-(naphthalen-1-yl)acetyl]piperazin-1-yl}isoindole-1,3-dione
• 别名: 2-(3-fluorobenzyl)-4-[4-(1-naphthylacetyl)-1-piperazinyl]-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): 4.7901473
• LogD (pH = 7.4): 4.7901483
• Log P: 4.7901487
• 摩尔折射率: 144.9625 cm^3
• 极化性: 54.968773 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.66
• LOG S: -7.15
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5