1-(2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetyl)piperidin-4-yl acetate

• ChemBase编号: 218446
• 分子式: C24H29NO6
• 平均质量: 427.49016
• 单一同位素质量: 427.19948765
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)N1CCC(OC(=O)C)CC1
• Canonical SMILES: CC(=O)OC1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C
• InChI: InChI=1S/C24H29NO6/c1-14-18-11-16-5-8-24(3,4)31-20(16)13-21(18)30-23(28)19(14)12-22(27)25-9-6-17(7-10-25)29-15(2)26/h11,13,17H,5-10,12H2,1-4H3
• InChIKey: QYZWVLOBBXBCDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetyl)piperidin-4-yl acetate
• IUPAC传统名: 1-(2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetyl)piperidin-4-yl acetate

登记号

• PubChem SID: 164274356
• PubChem CID: 16408410

理论计算性质

• Acid pKa: 14.75173
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0261636
• LogD (pH = 7.4): 2.0261638
• Log P: 2.0261638
• 摩尔折射率: 114.3763 cm^3
• 极化性: 44.471577 Å^3
• 极化表面积: 82.14 Å^2
• 可自由旋转的化学键: 4
• 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