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

• ChemBase编号: 206995
• 分子式: C22H23NO3
• 平均质量: 349.42292
• 单一同位素质量: 349.1677936
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)O)c1ccccc1)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1cc(=O)oc2c1cc(O)c(c2)c1ccccc1
• InChI: InChI=1S/C22H23NO3/c1-15-7-9-23(10-8-15)14-17-11-22(25)26-21-13-18(20(24)12-19(17)21)16-5-3-2-4-6-16/h2-6,11-13,15,24H,7-10,14H2,1H3
• InChIKey: NWVXZCNZCSPGAR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262905
• PubChem CID: 1777742

理论计算性质

• Acid pKa: 9.117962
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4882784
• LogD (pH = 7.4): 3.2465477
• Log P: 3.6810918
• 摩尔折射率: 103.1398 cm^3
• 极化性: 40.973003 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3
• 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