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

• ChemBase编号: 206595
• 分子式: C24H22ClNO6
• 平均质量: 455.88758
• 单一同位素质量: 455.11356511
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)O)C)CC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)c1ccccc1)Cc1c(=O)oc2c(c1C)cc(c(c2)O)Cl
• InChI: InChI=1S/C24H22ClNO6/c1-14-16-11-18(25)19(27)13-20(16)32-22(29)17(14)12-21(28)26-9-7-24(8-10-26,23(30)31)15-5-3-2-4-6-15/h2-6,11,13,27H,7-10,12H2,1H3,(H,30,31)
• InChIKey: NCXDXJNLPMDYGT-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]-4-phenylpiperidine-4-carboxylic acid
• IUPAC传统名: 1-[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid

登记号

• PubChem SID: 164262505
• PubChem CID: 5776202

理论计算性质

• Acid pKa: 3.911177
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6373847
• LogD (pH = 7.4): -1.0671109
• Log P: 3.3064494
• 摩尔折射率: 117.8333 cm^3
• 极化性: 45.411507 Å^3
• 极化表面积: 104.14 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