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

• ChemBase编号: 191101
• 分子式: C29H36N2O4
• 平均质量: 476.60714
• 单一同位素质量: 476.26750764
• SMILES: c1(c2c(c(c(c1O)CN1C(C)CCCC1)O)c(=O)cc(o2)c1ccccc1)CN1C(C)CCCC1
• Canonical SMILES: CC1CCCCN1Cc1c(O)c(CN2CCCCC2C)c(c2c1oc(cc2=O)c1ccccc1)O
• InChI: InChI=1S/C29H36N2O4/c1-19-10-6-8-14-30(19)17-22-27(33)23(18-31-15-9-7-11-20(31)2)29-26(28(22)34)24(32)16-25(35-29)21-12-4-3-5-13-21/h3-5,12-13,16,19-20,33-34H,6-11,14-15,17-18H2,1-2H3
• InChIKey: QGPIZOQEGOUCIZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247011
• PubChem CID: 3695238

理论计算性质

• Acid pKa: 3.7454174
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.710495
• LogD (pH = 7.4): 3.2190566
• Log P: 3.3222275
• 摩尔折射率: 141.14 cm^3
• 极化性: 53.850014 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