6-hydroxy-7-methyl-4-[(4-methylpiperidin-1-yl)methyl]-2H-chromen-2-one

• ChemBase编号: 204242
• 分子式: C17H21NO3
• 平均质量: 287.35354
• 单一同位素质量: 287.15214354
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)O)C)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1cc(=O)oc2c1cc(O)c(c2)C
• InChI: InChI=1S/C17H21NO3/c1-11-3-5-18(6-4-11)10-13-8-17(20)21-16-7-12(2)15(19)9-14(13)16/h7-9,11,19H,3-6,10H2,1-2H3
• InChIKey: LYMSKVZKKDMFLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-7-methyl-4-[(4-methylpiperidin-1-yl)methyl]-2H-chromen-2-one
• IUPAC传统名: 6-hydroxy-7-methyl-4-[(4-methylpiperidin-1-yl)methyl]chromen-2-one

登记号

• PubChem SID: 164260152
• PubChem CID: 1768227

理论计算性质

• Acid pKa: 9.720789
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.39463395
• LogD (pH = 7.4): 2.156083
• Log P: 2.738915
• 摩尔折射率: 83.0448 cm^3
• 极化性: 31.752243 Å^3
• 极化表面积: 49.77 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