1-[(4aS,9bR)-2,8-dimethyl-1H,2H,3H,4H,4aH,5H,9bH-pyrido[4,3-b]indol-5-yl]-2-(piperidin-1-yl)ethan-1-one

• ChemBase编号: 197542
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: N1([C@@H]2[C@H](c3c1ccc(c3)C)CN(CC2)C)C(=O)CN1CCCCC1
• Canonical SMILES: CN1CC[C@H]2[C@@H](C1)c1cc(C)ccc1N2C(=O)CN1CCCCC1
• InChI: InChI=1S/C20H29N3O/c1-15-6-7-18-16(12-15)17-13-21(2)11-8-19(17)23(18)20(24)14-22-9-4-3-5-10-22/h6-7,12,17,19H,3-5,8-11,13-14H2,1-2H3/t17-,19-/m0/s1
• InChIKey: WZCDPAZKCMKDCJ-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,9bR)-2,8-dimethyl-1H,2H,3H,4H,4aH,5H,9bH-pyrido[4,3-b]indol-5-yl]-2-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[(4aS,9bR)-2,8-dimethyl-1H,3H,4H,4aH,9bH-pyrido[4,3-b]indol-5-yl]-2-(piperidin-1-yl)ethanone

登记号

• PubChem SID: 164253452
• PubChem CID: 5292000

理论计算性质

• Acid pKa: 17.519741
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.5992124
• LogD (pH = 7.4): 0.76690316
• Log P: 1.996996
• 摩尔折射率: 98.5536 cm^3
• 极化性: 38.102478 Å^3
• 极化表面积: 26.79 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