5-[2-(4-hydroxypiperidin-1-yl)-2-oxoethoxy]-3,4,8,8-tetramethyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-2-one

• ChemBase编号: 217246
• 分子式: C23H29NO6
• 平均质量: 415.47946
• 单一同位素质量: 415.19948765
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)N2CCC(CC2)O)OC(CC1)(C)C
• Canonical SMILES: OC1CCN(CC1)C(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)C
• InChI: InChI=1S/C23H29NO6/c1-13-14(2)22(27)29-21-16-5-8-23(3,4)30-17(16)11-18(20(13)21)28-12-19(26)24-9-6-15(25)7-10-24/h11,15,25H,5-10,12H2,1-4H3
• InChIKey: OWRGTCNIAMOXMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(4-hydroxypiperidin-1-yl)-2-oxoethoxy]-3,4,8,8-tetramethyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-2-one
• IUPAC传统名: 5-[2-(4-hydroxypiperidin-1-yl)-2-oxoethoxy]-3,4,8,8-tetramethyl-9H,10H-pyrano[2,3-h]chromen-2-one

登记号

• PubChem SID: 164273156
• PubChem CID: 8016642

理论计算性质

• Acid pKa: 15.160868
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7810235
• LogD (pH = 7.4): 1.7810235
• Log P: 1.7810235
• 摩尔折射率: 111.5062 cm^3
• 极化性: 43.166084 Å^3
• 极化表面积: 85.3 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