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

• ChemBase编号: 199038
• 分子式: C24H27NO4
• 平均质量: 393.47548
• 单一同位素质量: 393.19400835
• SMILES: c1(c(=O)c2c(oc1C)c(CN1CCC(CC1)C)c(cc2)O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1c(C)oc2c(c1=O)ccc(c2CN1CCC(CC1)C)O
• InChI: InChI=1S/C24H27NO4/c1-15-10-12-25(13-11-15)14-19-20(26)9-8-18-23(27)22(16(2)29-24(18)19)17-6-4-5-7-21(17)28-3/h4-9,15,26H,10-14H2,1-3H3
• InChIKey: SLKHHSMYTNQKDZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254948
• PubChem CID: 6147687

理论计算性质

• Acid pKa: 4.974868
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7147527
• LogD (pH = 7.4): 2.8076823
• Log P: 2.816111
• 摩尔折射率: 115.2367 cm^3
• 极化性: 43.916397 Å^3
• 极化表面积: 59.0 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