N-[3-(morpholin-4-yl)propyl]-1-[4-(propan-2-yl)phenyl]-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 205942
• 分子式: C28H32N4O2
• 平均质量: 456.57928
• 单一同位素质量: 456.25252628
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)C(C)C)C(=O)NCCCN1CCOCC1
• Canonical SMILES: O=C(c1nc(c2ccc(cc2)C(C)C)c2c(c1)c1ccccc1[nH]2)NCCCN1CCOCC1
• InChI: InChI=1S/C28H32N4O2/c1-19(2)20-8-10-21(11-9-20)26-27-23(22-6-3-4-7-24(22)30-27)18-25(31-26)28(33)29-12-5-13-32-14-16-34-17-15-32/h3-4,6-11,18-19,30H,5,12-17H2,1-2H3,(H,29,33)
• InChIKey: KGYQYBBRMWGHOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(morpholin-4-yl)propyl]-1-[4-(propan-2-yl)phenyl]-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC传统名: 1-(4-isopropylphenyl)-N-[3-(morpholin-4-yl)propyl]-9H-pyrido[3,4-b]indole-3-carboxamide

登记号

• PubChem SID: 164261852
• PubChem CID: 5582110

理论计算性质

• Acid pKa: 12.396561
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0089097
• LogD (pH = 7.4): 4.339363
• Log P: 4.4715686
• 摩尔折射率: 135.8324 cm^3
• 极化性: 55.89642 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7
• 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