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

• ChemBase编号: 205705
• 分子式: C26H20FN3O2
• 平均质量: 425.4543032
• 单一同位素质量: 425.15395512
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)F)C(=O)NCC(c1ccccc1)O
• Canonical SMILES: Fc1ccc(cc1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCC(c1ccccc1)O
• InChI: InChI=1S/C26H20FN3O2/c27-18-12-10-17(11-13-18)24-25-20(19-8-4-5-9-21(19)29-25)14-22(30-24)26(32)28-15-23(31)16-6-2-1-3-7-16/h1-14,23,29,31H,15H2,(H,28,32)
• InChIKey: IPSYELIPXCQDCR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261615
• PubChem CID: 5773333

理论计算性质

• Acid pKa: 12.385259
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 4.60329
• LogD (pH = 7.4): 4.6032915
• Log P: 4.603296
• 摩尔折射率: 120.4741 cm^3
• 极化性: 49.53993 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds