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

• ChemBase编号: 441287
• 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)c2c3c(ccc2)cccc3)CC1)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN1C(=O)c2c(C1=O)cccc2N1CCN(CC1)C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C31H26FN3O3/c32-23-13-11-21(12-14-23)15-16-35-30(37)26-9-4-10-27(28(26)31(35)38)33-17-19-34(20-18-33)29(36)25-8-3-6-22-5-1-2-7-24(22)25/h1-14H,15-20H2
• InChIKey: YYKVUQKHFPDNBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-fluorophenyl)ethyl]-4-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[2-(4-fluorophenyl)ethyl]-4-[4-(naphthalene-1-carbonyl)piperazin-1-yl]isoindole-1,3-dione
• 别名: 2-[2-(4-fluorophenyl)ethyl]-4-[4-(1-naphthoyl)-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): 5.0986433
• LogD (pH = 7.4): 5.0986443
• Log P: 5.0986443
• 摩尔折射率: 145.6661 cm^3
• 极化性: 54.759968 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: 5.04
• LOG S: -7.83
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5