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

• ChemBase编号: 205499
• 分子式: C18H18ClNO6
• 平均质量: 379.79162
• 单一同位素质量: 379.08226498
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)O)C)CC(=O)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)cc(c(c2)O)Cl
• InChI: InChI=1S/C18H18ClNO6/c1-9-11-6-13(19)14(21)8-15(11)26-18(25)12(9)7-16(22)20-4-2-10(3-5-20)17(23)24/h6,8,10,21H,2-5,7H2,1H3,(H,23,24)
• InChIKey: SVOAWDXLYLQLQL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261409
• PubChem CID: 5876411

理论计算性质

• Acid pKa: 3.8493268
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.112355806
• LogD (pH = 7.4): -2.7884
• Log P: 1.6166312
• 摩尔折射率: 93.2373 cm^3
• 极化性: 35.907455 Å^3
• 极化表面积: 104.14 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