1-[2-(6-chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]piperidine-4-carboxylic acid

• ChemBase编号: 205704
• 分子式: C19H20ClNO6
• 平均质量: 393.8182
• 单一同位素质量: 393.09791505
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)OC)C)CC(=O)N1CCC(C(=O)O)CC1
• Canonical SMILES: COc1cc2oc(=O)c(c(c2cc1Cl)C)CC(=O)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C19H20ClNO6/c1-10-12-7-14(20)16(26-2)9-15(12)27-19(25)13(10)8-17(22)21-5-3-11(4-6-21)18(23)24/h7,9,11H,3-6,8H2,1-2H3,(H,23,24)
• InChIKey: QBYAIALSTDKNHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(6-chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]piperidine-4-carboxylic acid

登记号

• PubChem SID: 164261614
• PubChem CID: 1774602

理论计算性质

• Acid pKa: 3.8502614
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.108852535
• LogD (pH = 7.4): -1.4760542
• Log P: 1.7625252
• 摩尔折射率: 97.7196 cm^3
• 极化性: 37.79985 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