1-[2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetyl]piperidine-4-carboxylic acid

• ChemBase编号: 205487
• 分子式: C21H23NO6
• 平均质量: 385.41042
• 单一同位素质量: 385.15253746
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)N1CCC(C(=O)O)CC1)cc3)CCCC2
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)COc1ccc2c(c1)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C21H23NO6/c23-19(22-9-7-13(8-10-22)20(24)25)12-27-14-5-6-16-15-3-1-2-4-17(15)21(26)28-18(16)11-14/h5-6,11,13H,1-4,7-10,12H2,(H,24,25)
• InChIKey: CRCZFYDSRBICEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetyl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-[2-({6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetyl]piperidine-4-carboxylic acid

登记号

• PubChem SID: 164261397
• PubChem CID: 1773456

理论计算性质

• Acid pKa: 3.8305063
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.26481113
• LogD (pH = 7.4): -1.3105583
• Log P: 1.9375484
• 摩尔折射率: 100.1328 cm^3
• 极化性: 38.800926 Å^3
• 极化表面积: 93.14 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