1-(2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetyl)piperidine-4-carboxylic acid

• ChemBase编号: 216406
• 分子式: C22H23NO6
• 平均质量: 397.42112
• 单一同位素质量: 397.15253746
• SMILES: c1(c(c2c3c(c(cc2oc1=O)C)c(co3)C)C)CC(=O)N1CCC(C(=O)O)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C
• InChI: InChI=1S/C22H23NO6/c1-11-8-16-19(20-18(11)12(2)10-28-20)13(3)15(22(27)29-16)9-17(24)23-6-4-14(5-7-23)21(25)26/h8,10,14H,4-7,9H2,1-3H3,(H,25,26)
• InChIKey: PEXHVRQDLKSVDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetyl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetyl)piperidine-4-carboxylic acid

登记号

• PubChem SID: 164272316
• PubChem CID: 8016085

理论计算性质

• Acid pKa: 3.7852676
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.78568673
• LogD (pH = 7.4): -0.7669708
• Log P: 2.5021179
• 摩尔折射率: 105.3751 cm^3
• 极化性: 41.193916 Å^3
• 极化表面积: 97.05 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