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

• ChemBase编号: 207231
• 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)CN1C(C)CCCC1
• Canonical SMILES: CC1CCCCN1Cc1cc(=O)oc2c1cc(O)c(c2)C
• InChI: InChI=1S/C17H21NO3/c1-11-7-16-14(9-15(11)19)13(8-17(20)21-16)10-18-6-4-3-5-12(18)2/h7-9,12,19H,3-6,10H2,1-2H3
• InChIKey: RQUGNXHNRZZRAX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263141
• PubChem CID: 3753116

理论计算性质

• Acid pKa: 9.722023
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.47622603
• LogD (pH = 7.4): 2.2425566
• Log P: 2.8632355
• 摩尔折射率: 82.915 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