7-hydroxy-4,8-dimethyl-6-[(4-methylpiperidin-1-yl)methyl]-2H-chromen-2-one

• ChemBase编号: 210301
• 分子式: C18H23NO3
• 平均质量: 301.38012
• 单一同位素质量: 301.1677936
• SMILES: c12c(c(cc(=O)o2)C)cc(c(c1C)O)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1cc2c(C)cc(=O)oc2c(c1O)C
• InChI: InChI=1S/C18H23NO3/c1-11-4-6-19(7-5-11)10-14-9-15-12(2)8-16(20)22-18(15)13(3)17(14)21/h8-9,11,21H,4-7,10H2,1-3H3
• InChIKey: XAFMHHJGVRCWHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-4,8-dimethyl-6-[(4-methylpiperidin-1-yl)methyl]-2H-chromen-2-one
• IUPAC传统名: 7-hydroxy-4,8-dimethyl-6-[(4-methylpiperidin-1-yl)methyl]chromen-2-one

登记号

• PubChem SID: 164266211
• PubChem CID: 5579611

理论计算性质

• Acid pKa: 7.0737395
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5349098
• LogD (pH = 7.4): 1.849724
• Log P: 1.9623412
• 摩尔折射率: 88.086 cm^3
• 极化性: 33.5917 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