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

• ChemBase编号: 205216
• 分子式: C26H19F2N3O
• 平均质量: 427.4453664
• 单一同位素质量: 427.14961868
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)F)C(=O)NCCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCNC(=O)c1nc(c2ccc(cc2)F)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C26H19F2N3O/c27-18-9-5-16(6-10-18)13-14-29-26(32)23-15-21-20-3-1-2-4-22(20)30-25(21)24(31-23)17-7-11-19(28)12-8-17/h1-12,15,30H,13-14H2,(H,29,32)
• InChIKey: IKCNTQDUJRRIMV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261126
• PubChem CID: 5575681

理论计算性质

• Acid pKa: 12.395386
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 5.664988
• LogD (pH = 7.4): 5.66499
• Log P: 5.664994
• 摩尔折射率: 119.483 cm^3
• 极化性: 48.540905 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5
• 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