1-[2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetyl]-4-phenylpiperidine-4-carboxylic acid

• ChemBase编号: 204696
• 分子式: C27H27NO6
• 平均质量: 461.50638
• 单一同位素质量: 461.18383759
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1)cc3)CCCC2
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)c1ccccc1)COc1ccc2c(c1)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C27H27NO6/c29-24(28-14-12-27(13-15-28,26(31)32)18-6-2-1-3-7-18)17-33-19-10-11-21-20-8-4-5-9-22(20)25(30)34-23(21)16-19/h1-3,6-7,10-11,16H,4-5,8-9,12-15,17H2,(H,31,32)
• InChIKey: HEUYRQWAQSPBJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetyl]-4-phenylpiperidine-4-carboxylic acid
• IUPAC传统名: 1-[2-({6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetyl]-4-phenylpiperidine-4-carboxylic acid

登记号

• PubChem SID: 164260606
• PubChem CID: 1769433

理论计算性质

• Acid pKa: 3.9225676
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.043416
• LogD (pH = 7.4): 0.42558086
• Log P: 3.6273665
• 摩尔折射率: 124.7288 cm^3
• 极化性: 48.345528 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