1-[3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanoyl]piperidine-4-carboxamide

• ChemBase编号: 207411
• 分子式: C20H24N2O5
• 平均质量: 372.41496
• 单一同位素质量: 372.16852188
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CCC(=O)N1CCC(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)O
• InChI: InChI=1S/C20H24N2O5/c1-11-14-3-5-16(23)12(2)18(14)27-20(26)15(11)4-6-17(24)22-9-7-13(8-10-22)19(21)25/h3,5,13,23H,4,6-10H2,1-2H3,(H2,21,25)
• InChIKey: KPVDTNJKTCQXKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanoyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]piperidine-4-carboxamide

登记号

• PubChem SID: 164263321
• PubChem CID: 5577205

理论计算性质

• Acid pKa: 8.221923
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.162813
• LogD (pH = 7.4): 1.1030607
• Log P: 1.163634
• 摩尔折射率: 99.8969 cm^3
• 极化性: 38.216377 Å^3
• 极化表面积: 109.93 Å^2
• 可自由旋转的化学键: 4
• 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