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

• ChemBase编号: 220415
• 分子式: C23H29NO6
• 平均质量: 415.47946
• 单一同位素质量: 415.19948765
• SMILES: c1(c(c2c(oc1=O)c1c(OC(CC1)(C)C)cc2OC)C)CC(=O)N1CCC(CC1)O
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)N1CCC(CC1)O)c(=O)o2
• InChI: InChI=1S/C23H29NO6/c1-13-16(11-19(26)24-9-6-14(25)7-10-24)22(27)29-21-15-5-8-23(2,3)30-17(15)12-18(28-4)20(13)21/h12,14,25H,5-11H2,1-4H3
• InChIKey: LWQMHMJZJAFLQL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276325
• PubChem CID: 17572227

理论计算性质

• Acid pKa: 14.544072
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.427367
• LogD (pH = 7.4): 1.427367
• Log P: 1.4273671
• 摩尔折射率: 111.688 cm^3
• 极化性: 43.1665 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