1-[2-(1,1-dioxo-1λ6-thiolan-3-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-[2-(2-fluorophenyl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 316889
• 分子式: C26H28FN3O5S
• 平均质量: 513.5810232
• 单一同位素质量: 513.17337023
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCCc2c(F)cccc2)CCC1)C1CS(=O)(=O)CC1
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C1CCS(=O)(=O)C1)NCCc1ccccc1F
• InChI: InChI=1S/C26H28FN3O5S/c27-21-8-2-1-5-17(21)10-12-28-24(31)18-6-4-13-29(15-18)22-9-3-7-20-23(22)26(33)30(25(20)32)19-11-14-36(34,35)16-19/h1-3,5,7-9,18-19H,4,6,10-16H2,(H,28,31)
• InChIKey: SBSSBXIGSGYKCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1,1-dioxo-1λ^6-thiolan-3-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-[2-(2-fluorophenyl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(1,1-dioxo-1λ^6-thiolan-3-yl)-1,3-dioxoisoindol-4-yl]-N-[2-(2-fluorophenyl)ethyl]piperidine-3-carboxamide
• 别名: 1-[2-(1,1-dioxidotetrahydro-3-thienyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-[2-(2-fluorophenyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.658429
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.606776
• LogD (pH = 7.4): 1.6068139
• Log P: 1.6068144
• 摩尔折射率: 133.7219 cm^3
• 极化性: 50.656017 Å^3
• 极化表面积: 103.86 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: 1
• Log P: 2.13
• LOG S: -6.2
• 极化表面积: 103.86 Å^2
• 可自由旋转的化学键: 6