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

• ChemBase编号: 187975
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)CC(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C19H25N3O/c1-14-6-9-21(10-7-14)13-19(23)22-11-8-18-16(12-22)15-4-2-3-5-17(15)20-18/h2-5,14,20H,6-13H2,1H3
• InChIKey: DZUXXSSCPNMVSF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243885
• PubChem CID: 933644

理论计算性质

• Acid pKa: 15.514243
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.6114711
• LogD (pH = 7.4): 1.1624242
• Log P: 2.0003707
• 摩尔折射率: 93.3755 cm^3
• 极化性: 37.095947 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: Isomers
• 分类: Derivatives & analogs of Natural Compounds