4-hydroxy-9-(piperidin-1-yl)-8-oxa-11-azatricyclo[7.5.0.02,7]tetradeca-2,4,6-trien-10-one

• ChemBase编号: 190890
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: C12(Oc3c(C1CCCNC2=O)cc(cc3)O)N1CCCCC1
• Canonical SMILES: Oc1ccc2c(c1)C1CCCNC(=O)C1(O2)N1CCCCC1
• InChI: InChI=1S/C17H22N2O3/c20-12-6-7-15-13(11-12)14-5-4-8-18-16(21)17(14,22-15)19-9-2-1-3-10-19/h6-7,11,14,20H,1-5,8-10H2,(H,18,21)
• InChIKey: OWZTXJOOQNXRBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-9-(piperidin-1-yl)-8-oxa-11-azatricyclo[7.5.0.0^2,^7]tetradeca-2,4,6-trien-10-one
• IUPAC传统名: 4-hydroxy-9-(piperidin-1-yl)-8-oxa-11-azatricyclo[7.5.0.0^2,^7]tetradeca-2,4,6-trien-10-one

登记号

• PubChem SID: 164246800
• PubChem CID: 3743841

理论计算性质

• Acid pKa: 9.739794
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1067057
• LogD (pH = 7.4): 2.3945801
• Log P: 2.4018464
• 摩尔折射率: 83.1679 cm^3
• 极化性: 32.416348 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 1
• 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