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

• ChemBase编号: 204472
• 分子式: C24H22FN3O
• 平均质量: 387.4493832
• 单一同位素质量: 387.17469056
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)F)C(=O)NC1CCCCC1
• Canonical SMILES: Fc1ccc(cc1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C24H22FN3O/c25-16-12-10-15(11-13-16)22-23-19(18-8-4-5-9-20(18)27-23)14-21(28-22)24(29)26-17-6-2-1-3-7-17/h4-5,8-14,17,27H,1-3,6-7H2,(H,26,29)
• InChIKey: XCQNIKUENDCGAP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260382
• PubChem CID: 5574912

理论计算性质

• Acid pKa: 12.393105
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 5.3084226
• LogD (pH = 7.4): 5.308424
• Log P: 5.3084283
• 摩尔折射率: 110.9132 cm^3
• 极化性: 45.98072 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 3
• 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