5-hydroxy-4,7-dimethyl-6-[(3-methylpiperidin-1-yl)methyl]-2H-chromen-2-one

• ChemBase编号: 209724
• 分子式: C18H23NO3
• 平均质量: 301.38012
• 单一同位素质量: 301.1677936
• SMILES: c12c(c(c(cc2oc(=O)cc1C)C)CN1CC(CCC1)C)O
• Canonical SMILES: CC1CCCN(C1)Cc1c(C)cc2c(c1O)c(C)cc(=O)o2
• InChI: InChI=1S/C18H23NO3/c1-11-5-4-6-19(9-11)10-14-12(2)7-15-17(18(14)21)13(3)8-16(20)22-15/h7-8,11,21H,4-6,9-10H2,1-3H3
• InChIKey: KTOWABLTUGFCRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-4,7-dimethyl-6-[(3-methylpiperidin-1-yl)methyl]-2H-chromen-2-one
• IUPAC传统名: 5-hydroxy-4,7-dimethyl-6-[(3-methylpiperidin-1-yl)methyl]chromen-2-one

登记号

• PubChem SID: 164265634
• PubChem CID: 6216766

理论计算性质

• 极化性: 33.591988 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
• Acid pKa: 6.194544
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3186439
• LogD (pH = 7.4): 2.0509634
• Log P: 2.0689464
• 摩尔折射率: 88.009 cm^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds