2-(3,3-dimethylpiperidin-1-yl)-1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethan-1-one

• ChemBase编号: 199269
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CN1CC(CCC1)(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)c1ccccc1[nH]2)CN1CCCC(C1)(C)C
• InChI: InChI=1S/C20H27N3O/c1-20(2)9-5-10-22(14-20)13-19(24)23-11-8-18-16(12-23)15-6-3-4-7-17(15)21-18/h3-4,6-7,21H,5,8-14H2,1-2H3
• InChIKey: FVPVBDZOGPDGGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,3-dimethylpiperidin-1-yl)-1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethan-1-one
• IUPAC传统名: 2-(3,3-dimethylpiperidin-1-yl)-1-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethanone

登记号

• PubChem SID: 164255179
• PubChem CID: 908036

理论计算性质

• Acid pKa: 15.514243
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.15842512
• LogD (pH = 7.4): 1.6155208
• Log P: 2.4563253
• 摩尔折射率: 97.6966 cm^3
• 极化性: 38.94213 Å^3
• 极化表面积: 39.34 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

• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds