3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-4,8,8-trimethyl-2H,6H,7H,8H-pyrano[3,2-g]chromen-2-one

• ChemBase编号: 217338
• 分子式: C22H27NO5
• 平均质量: 385.45348
• 单一同位素质量: 385.18892297
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C
• InChI: InChI=1S/C22H27NO5/c1-13-16-10-14-4-7-22(2,3)28-18(14)12-19(16)27-21(26)17(13)11-20(25)23-8-5-15(24)6-9-23/h10,12,15,24H,4-9,11H2,1-3H3
• InChIKey: DUPKYVIRGQBBKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-4,8,8-trimethyl-2H,6H,7H,8H-pyrano[3,2-g]chromen-2-one
• IUPAC传统名: 3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-4,8,8-trimethyl-6H,7H-pyrano[3,2-g]chromen-2-one

登记号

• PubChem SID: 164273248
• PubChem CID: 8016711

理论计算性质

• Acid pKa: 14.613403
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5850382
• LogD (pH = 7.4): 1.5850383
• Log P: 1.5850383
• 摩尔折射率: 105.2248 cm^3
• 极化性: 40.627052 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 2
• 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