1-(3-bromophenyl)-N-[3-(morpholin-4-yl)propyl]-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 205699
• 分子式: C25H25BrN4O2
• 平均质量: 493.3956
• 单一同位素质量: 492.11608806
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(Br)ccc1)C(=O)NCCCN1CCOCC1
• Canonical SMILES: Brc1cccc(c1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C25H25BrN4O2/c26-18-6-3-5-17(15-18)23-24-20(19-7-1-2-8-21(19)28-24)16-22(29-23)25(31)27-9-4-10-30-11-13-32-14-12-30/h1-3,5-8,15-16,28H,4,9-14H2,(H,27,31)
• InChIKey: HVFOSRLQFFYGMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-bromophenyl)-N-[3-(morpholin-4-yl)propyl]-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC传统名: 1-(3-bromophenyl)-N-[3-(morpholin-4-yl)propyl]-9H-pyrido[3,4-b]indole-3-carboxamide

登记号

• PubChem SID: 164261609
• PubChem CID: 5576035

理论计算性质

• Acid pKa: 12.360024
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5328133
• LogD (pH = 7.4): 3.8631492
• Log P: 3.995312
• 摩尔折射率: 129.2644 cm^3
• 极化性: 52.95797 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6
• 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