7-hydroxy-8-[(2-methylpiperidin-1-yl)methyl]-3-phenyl-4H-chromen-4-one

• ChemBase编号: 192249
• 分子式: C22H23NO3
• 平均质量: 349.42292
• 单一同位素质量: 349.1677936
• SMILES: c1(c2c(c(=O)c(co2)c2ccccc2)ccc1O)CN1C(C)CCCC1
• Canonical SMILES: CC1CCCCN1Cc1c(O)ccc2c1occ(c2=O)c1ccccc1
• InChI: InChI=1S/C22H23NO3/c1-15-7-5-6-12-23(15)13-18-20(24)11-10-17-21(25)19(14-26-22(17)18)16-8-3-2-4-9-16/h2-4,8-11,14-15,24H,5-7,12-13H2,1H3
• InChIKey: ZTCLWGZTANQKDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-8-[(2-methylpiperidin-1-yl)methyl]-3-phenyl-4H-chromen-4-one
• IUPAC传统名: 7-hydroxy-8-[(2-methylpiperidin-1-yl)methyl]-3-phenylchromen-4-one

登记号

• PubChem SID: 164248159
• PubChem CID: 5710943

理论计算性质

• Acid pKa: 4.9534154
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.801899
• LogD (pH = 7.4): 2.8944445
• Log P: 2.900394
• 摩尔折射率: 102.8246 cm^3
• 极化性: 39.562557 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