3,3,8-trimethyl-6-(piperidin-1-yl)-1H,3H,4H-pyrano[3,4-c]pyridine-5-carboxamide

• ChemBase编号: 186678
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: c1(c(c2c(c(n1)C)COC(C2)(C)C)C(=O)N)N1CCCCC1
• Canonical SMILES: NC(=O)c1c(nc(c2c1CC(C)(C)OC2)C)N1CCCCC1
• InChI: InChI=1S/C17H25N3O2/c1-11-13-10-22-17(2,3)9-12(13)14(15(18)21)16(19-11)20-7-5-4-6-8-20/h4-10H2,1-3H3,(H2,18,21)
• InChIKey: JYZQJBQJTCGQEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3,8-trimethyl-6-(piperidin-1-yl)-1H,3H,4H-pyrano[3,4-c]pyridine-5-carboxamide
• IUPAC传统名: 3,3,8-trimethyl-6-(piperidin-1-yl)-1H,4H-pyrano[3,4-c]pyridine-5-carboxamide

登记号

• PubChem SID: 164242588
• PubChem CID: 933113

理论计算性质

• Acid pKa: 14.122088
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1630971
• LogD (pH = 7.4): 1.8781346
• Log P: 1.9032683
• 摩尔折射率: 88.3888 cm^3
• 极化性: 32.741947 Å^3
• 极化表面积: 68.45 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