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

• ChemBase编号: 205681
• 分子式: C25H25NO6
• 平均质量: 435.4691
• 单一同位素质量: 435.16818753
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1)cc2)C)C
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)c1ccccc1)COc1ccc2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C25H25NO6/c1-16-17(2)23(28)32-21-14-19(8-9-20(16)21)31-15-22(27)26-12-10-25(11-13-26,24(29)30)18-6-4-3-5-7-18/h3-9,14H,10-13,15H2,1-2H3,(H,29,30)
• InChIKey: DZAZCLWPNXRFFM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261591
• PubChem CID: 1774557

理论计算性质

• Acid pKa: 3.9232094
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6186227
• LogD (pH = 7.4): 5.0938985E-4
• Log P: 3.201955
• 摩尔折射率: 117.329 cm^3
• 极化性: 45.393723 Å^3
• 极化表面积: 93.14 Å^2
• 可自由旋转的化学键: 5
• 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