1-[2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid

• ChemBase编号: 205586
• 分子式: C25H25NO6
• 平均质量: 435.4691
• 单一同位素质量: 435.16818753
• SMILES: c1(c(c2c(oc1=O)cc(cc2O)C)C)CC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1
• Canonical SMILES: Cc1cc(O)c2c(c1)oc(=O)c(c2C)CC(=O)N1CCC(CC1)(C(=O)O)c1ccccc1
• InChI: InChI=1S/C25H25NO6/c1-15-12-19(27)22-16(2)18(23(29)32-20(22)13-15)14-21(28)26-10-8-25(9-11-26,24(30)31)17-6-4-3-5-7-17/h3-7,12-13,27H,8-11,14H2,1-2H3,(H,30,31)
• InChIKey: MTAQXHHLBIHDFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid
• IUPAC传统名: 1-[2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid

登记号

• PubChem SID: 164261496
• PubChem CID: 5823371

理论计算性质

• 极化性: 45.25068 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
• Acid pKa: 3.8953714
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6027709
• LogD (pH = 7.4): -0.18832964
• Log P: 3.215826
• 摩尔折射率: 118.0697 cm^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds