4-[1-(4-methylphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]morpholine

• ChemBase编号: 208798
• 分子式: C23H21N3O2
• 平均质量: 371.43174
• 单一同位素质量: 371.16337693
• SMILES: c12c(cc(nc2c2ccc(cc2)C)C(=O)N2CCOCC2)c2c([nH]1)cccc2
• Canonical SMILES: Cc1ccc(cc1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C23H21N3O2/c1-15-6-8-16(9-7-15)21-22-18(17-4-2-3-5-19(17)24-22)14-20(25-21)23(27)26-10-12-28-13-11-26/h2-9,14,24H,10-13H2,1H3
• InChIKey: PZLCIJBEAYJXRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(4-methylphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]morpholine
• IUPAC传统名: 4-[1-(4-methylphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]morpholine

登记号

• PubChem SID: 164264708
• PubChem CID: 5578253

理论计算性质

• Acid pKa: 12.380482
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8850474
• LogD (pH = 7.4): 3.8850486
• Log P: 3.8850527
• 摩尔折射率: 108.695 cm^3
• 极化性: 45.14728 Å^3
• 极化表面积: 58.22 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