5,7-dihydroxy-6,8-bis[(4-methylpiperidin-1-yl)methyl]-2-phenyl-4H-chromen-4-one

• ChemBase编号: 190916
• 分子式: C29H36N2O4
• 平均质量: 476.60714
• 单一同位素质量: 476.26750764
• SMILES: c12c(c(c(c(c1O)CN1CCC(CC1)C)O)CN1CCC(CC1)C)oc(cc2=O)c1ccccc1
• Canonical SMILES: CC1CCN(CC1)Cc1c(O)c(CN2CCC(CC2)C)c(c2c1oc(cc2=O)c1ccccc1)O
• InChI: InChI=1S/C29H36N2O4/c1-19-8-12-30(13-9-19)17-22-27(33)23(18-31-14-10-20(2)11-15-31)29-26(28(22)34)24(32)16-25(35-29)21-6-4-3-5-7-21/h3-7,16,19-20,33-34H,8-15,17-18H2,1-2H3
• InChIKey: MTUADUGMKAWCMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dihydroxy-6,8-bis[(4-methylpiperidin-1-yl)methyl]-2-phenyl-4H-chromen-4-one
• IUPAC传统名: 5,7-dihydroxy-6,8-bis[(4-methylpiperidin-1-yl)methyl]-2-phenylchromen-4-one

登记号

• PubChem SID: 164246826
• PubChem CID: 3683303

理论计算性质

• Acid pKa: 3.7823172
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4426627
• LogD (pH = 7.4): 2.9657612
• Log P: 3.076047
• 摩尔折射率: 141.3996 cm^3
• 极化性: 53.850018 Å^3
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 5
• 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