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

• ChemBase编号: 209889
• 分子式: C26H28N4O2
• 平均质量: 428.52612
• 单一同位素质量: 428.22122616
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)C)C(=O)NCCCN1CCOCC1
• Canonical SMILES: Cc1ccc(cc1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C26H28N4O2/c1-18-7-9-19(10-8-18)24-25-21(20-5-2-3-6-22(20)28-25)17-23(29-24)26(31)27-11-4-12-30-13-15-32-16-14-30/h2-3,5-10,17,28H,4,11-16H2,1H3,(H,27,31)
• InChIKey: AOAIVWHJDSQHEK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164265799
• PubChem CID: 5578971

理论计算性质

• Acid pKa: 12.400114
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2773082
• LogD (pH = 7.4): 3.6077716
• Log P: 3.739981
• 摩尔折射率: 126.6828 cm^3
• 极化性: 52.203896 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