1-(2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetyl)piperidine-4-carboxylic acid

• ChemBase编号: 201721
• 分子式: C21H21NO6
• 平均质量: 383.39454
• 单一同位素质量: 383.1368874
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)N1CCC(C(=O)O)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C21H21NO6/c1-11-10-27-17-9-18-15(7-14(11)17)12(2)16(21(26)28-18)8-19(23)22-5-3-13(4-6-22)20(24)25/h7,9-10,13H,3-6,8H2,1-2H3,(H,24,25)
• InChIKey: UXJUFTMWUBLPNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetyl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetyl)piperidine-4-carboxylic acid

登记号

• PubChem SID: 164257631
• PubChem CID: 1761508

理论计算性质

• Acid pKa: 3.8311045
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.31653222
• LogD (pH = 7.4): -1.2591271
• Log P: 1.9886966
• 摩尔折射率: 100.3339 cm^3
• 极化性: 39.43165 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