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

• ChemBase编号: 190715
• 分子式: C31H40N2O4
• 平均质量: 504.6603
• 单一同位素质量: 504.29880777
• SMILES: c1(c2c(c(c(c1O)CN1C(CC)CCCC1)O)c(=O)cc(o2)c1ccccc1)CN1C(CC)CCCC1
• Canonical SMILES: CCC1CCCCN1Cc1c(O)c(CN2CCCCC2CC)c(c2c1oc(cc2=O)c1ccccc1)O
• InChI: InChI=1S/C31H40N2O4/c1-3-22-14-8-10-16-32(22)19-24-29(35)25(20-33-17-11-9-15-23(33)4-2)31-28(30(24)36)26(34)18-27(37-31)21-12-6-5-7-13-21/h5-7,12-13,18,22-23,35-36H,3-4,8-11,14-17,19-20H2,1-2H3
• InChIKey: DYXAVASMACJLPD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246625
• PubChem CID: 4358365

理论计算性质

• Acid pKa: 3.7407885
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.5450747
• LogD (pH = 7.4): 4.0605493
• Log P: 4.207689
• 摩尔折射率: 150.188 cm^3
• 极化性: 57.536903 Å^3
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds