N-cyclohexyl-1-methyl-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 189009
• 分子式: C19H21N3O
• 平均质量: 307.38954
• 单一同位素质量: 307.16846231
• SMILES: c12c([nH]c3c1cccc3)c(nc(C(=O)NC1CCCCC1)c2)C
• Canonical SMILES: O=C(c1nc(C)c2c(c1)c1ccccc1[nH]2)NC1CCCCC1
• InChI: InChI=1S/C19H21N3O/c1-12-18-15(14-9-5-6-10-16(14)22-18)11-17(20-12)19(23)21-13-7-3-2-4-8-13/h5-6,9-11,13,22H,2-4,7-8H2,1H3,(H,21,23)
• InChIKey: CZZSMCKHTKKXLA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244919
• PubChem CID: 5399657

理论计算性质

• Acid pKa: 12.917439
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.2639391
• LogD (pH = 7.4): 3.2640185
• Log P: 3.2640207
• 摩尔折射率: 90.5241 cm^3
• 极化性: 37.13828 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 2
• 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