2-[2-(4-fluorophenyl)ethyl]-4-{4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 716210
• 分子式: C31H31FN4O5
• 平均质量: 558.6000432
• 单一同位素质量: 558.22784833
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCN(C(=O)c3occc3)CC2)CC1)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN1C(=O)c2c(C1=O)c(ccc2)N1CCC(CC1)C(=O)N1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C31H31FN4O5/c32-23-8-6-21(7-9-23)10-15-36-29(38)24-3-1-4-25(27(24)31(36)40)33-13-11-22(12-14-33)28(37)34-16-18-35(19-17-34)30(39)26-5-2-20-41-26/h1-9,20,22H,10-19H2
• InChIKey: UZMMVSRRGQRLFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-fluorophenyl)ethyl]-4-{4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[2-(4-fluorophenyl)ethyl]-4-{4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl}isoindole-1,3-dione
• 别名: 2-[2-(4-fluorophenyl)ethyl]-4-(4-{[4-(2-furoyl)-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): 2.8828113
• LogD (pH = 7.4): 2.882933
• Log P: 2.8829343
• 摩尔折射率: 151.6043 cm^3
• 极化性: 55.76461 Å^3
• 极化表面积: 94.38 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: 5
• 质子供体: 0
• Log P: 3.62
• LOG S: -6.0
• 极化表面积: 94.38 Å^2
• 可自由旋转的化学键: 6