4-phenyl-1-(2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetyl)piperidine-4-carboxylic acid

• ChemBase编号: 217567
• 分子式: C28H27NO6
• 平均质量: 473.51708
• 单一同位素质量: 473.18383759
• SMILES: c1(c(c2c3c(c(cc2oc1=O)C)c(co3)C)C)CC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)c1ccccc1)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C
• InChI: InChI=1S/C28H27NO6/c1-16-13-21-24(25-23(16)17(2)15-34-25)18(3)20(26(31)35-21)14-22(30)29-11-9-28(10-12-29,27(32)33)19-7-5-4-6-8-19/h4-8,13,15H,9-12,14H2,1-3H3,(H,32,33)
• InChIKey: RJWISXIOZBQGNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-1-(2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-phenyl-1-(2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetyl)piperidine-4-carboxylic acid

登记号

• PubChem SID: 164273477
• PubChem CID: 16407568

理论计算性质

• Acid pKa: 3.8623
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5498796
• LogD (pH = 7.4): 0.95927364
• Log P: 4.191936
• 摩尔折射率: 129.9711 cm^3
• 极化性: 50.76153 Å^3
• 极化表面积: 97.05 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