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

• ChemBase编号: 205754
• 分子式: C26H25NO6
• 平均质量: 447.4798
• 单一同位素质量: 447.16818753
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1)cc3)CCC2
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)c1ccccc1)COc1ccc2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C26H25NO6/c28-23(27-13-11-26(12-14-27,25(30)31)17-5-2-1-3-6-17)16-32-18-9-10-20-19-7-4-8-21(19)24(29)33-22(20)15-18/h1-3,5-6,9-10,15H,4,7-8,11-14,16H2,(H,30,31)
• InChIKey: MZGGOUVYNZDYCX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261664
• PubChem CID: 1774797

理论计算性质

• Acid pKa: 3.9225655
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5988454
• LogD (pH = 7.4): -0.018988924
• Log P: 3.182798
• 摩尔折射率: 120.1278 cm^3
• 极化性: 46.508835 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