4-phenyl-1-(3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanoyl)piperidine-4-carboxylic acid

• ChemBase编号: 200850
• 分子式: C29H29NO6
• 平均质量: 487.54366
• 单一同位素质量: 487.19948765
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)c1ccccc1)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C29H29NO6/c1-17-19(3)35-24-16-25-23(15-22(17)24)18(2)21(27(32)36-25)9-10-26(31)30-13-11-29(12-14-30,28(33)34)20-7-5-4-6-8-20/h4-8,15-16H,9-14H2,1-3H3,(H,33,34)
• InChIKey: IMSCSHTYURQMGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-1-(3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanoyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-phenyl-1-(3-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanoyl)piperidine-4-carboxylic acid

登记号

• PubChem SID: 164256760
• PubChem CID: 1805763

理论计算性质

• Acid pKa: 4.295644
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0939913
• LogD (pH = 7.4): 1.3564608
• Log P: 4.3226447
• 摩尔折射率: 134.6806 cm^3
• 极化性: 52.598503 Å^3
• 极化表面积: 97.05 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