7-hydroxy-4-methyl-8-[(2-methylpiperidin-1-yl)methyl]-2H-chromen-2-one

• ChemBase编号: 189487
• 分子式: C17H21NO3
• 平均质量: 287.35354
• 单一同位素质量: 287.15214354
• SMILES: c1(c2c(c(cc(=O)o2)C)ccc1O)CN1C(C)CCCC1
• Canonical SMILES: CC1CCCCN1Cc1c(O)ccc2c1oc(=O)cc2C
• InChI: InChI=1S/C17H21NO3/c1-11-9-16(20)21-17-13(11)6-7-15(19)14(17)10-18-8-4-3-5-12(18)2/h6-7,9,12,19H,3-5,8,10H2,1-2H3
• InChIKey: SHCNCWNJFICBJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-4-methyl-8-[(2-methylpiperidin-1-yl)methyl]-2H-chromen-2-one
• IUPAC传统名: 7-hydroxy-4-methyl-8-[(2-methylpiperidin-1-yl)methyl]chromen-2-one

登记号

• PubChem SID: 164245397
• PubChem CID: 5710510

理论计算性质

• Acid pKa: 6.622349
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.52303916
• LogD (pH = 7.4): 1.5690966
• Log P: 1.6088324
• 摩尔折射率: 82.915 cm^3
• 极化性: 31.82526 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