1-(3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanoyl)piperidine-3-carboxylic acid

• ChemBase编号: 217892
• 分子式: C22H23NO6
• 平均质量: 397.42112
• 单一同位素质量: 397.15253746
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)N1CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)C(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C22H23NO6/c1-12-11-28-18-9-19-17(8-16(12)18)13(2)15(22(27)29-19)5-6-20(24)23-7-3-4-14(10-23)21(25)26/h8-9,11,14H,3-7,10H2,1-2H3,(H,25,26)
• InChIKey: STVITWUSWOLPAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanoyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-(3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanoyl)piperidine-3-carboxylic acid

登记号

• PubChem SID: 164273802
• PubChem CID: 16407881

理论计算性质

• Acid pKa: 3.8991923
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.982624
• LogD (pH = 7.4): -0.6248748
• Log P: 2.5891726
• 摩尔折射率: 104.7809 cm^3
• 极化性: 41.267246 Å^3
• 极化表面积: 97.05 Å^2
• 可自由旋转的化学键: 4
• 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