N-[2-(4-fluorophenyl)ethyl]-1-(2-phenylethyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 206686
• 分子式: C28H24FN3O
• 平均质量: 437.5080632
• 单一同位素质量: 437.19034062
• SMILES: c12c([nH]c3c1cccc3)c(nc(c2)C(=O)NCCc1ccc(F)cc1)CCc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)CCNC(=O)c1nc(CCc2ccccc2)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C28H24FN3O/c29-21-13-10-20(11-14-21)16-17-30-28(33)26-18-23-22-8-4-5-9-24(22)32-27(23)25(31-26)15-12-19-6-2-1-3-7-19/h1-11,13-14,18,32H,12,15-17H2,(H,30,33)
• InChIKey: SDLHJRGNVVUMBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-1-(2-phenylethyl)-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-1-(2-phenylethyl)-9H-pyrido[3,4-b]indole-3-carboxamide

登记号

• PubChem SID: 164262596
• PubChem CID: 5576523

理论计算性质

• Acid pKa: 12.842359
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 5.899443
• LogD (pH = 7.4): 5.8994927
• Log P: 5.8994946
• 摩尔折射率: 128.4168 cm^3
• 极化性: 51.09371 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds