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

• ChemBase编号: 206530
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c12c([nH]c3c1cccc3)c(nc(c2)C(=O)NCCCN1CCOCC1)C
• Canonical SMILES: O=C(c1nc(C)c2c(c1)c1ccccc1[nH]2)NCCCN1CCOCC1
• InChI: InChI=1S/C20H24N4O2/c1-14-19-16(15-5-2-3-6-17(15)23-19)13-18(22-14)20(25)21-7-4-8-24-9-11-26-12-10-24/h2-3,5-6,13,23H,4,7-12H2,1H3,(H,21,25)
• InChIKey: VKHIUABAXUAVLY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262440
• PubChem CID: 5576275

理论计算性质

• Acid pKa: 12.919701
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.14306083
• LogD (pH = 7.4): 1.1912179
• Log P: 1.3248539
• 摩尔折射率: 101.4689 cm^3
• 极化性: 41.15855 Å^3
• 极化表面积: 70.25 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