1-(3-{2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanoyl)piperidine-4-carboxylic acid

• ChemBase编号: 206445
• 分子式: C29H29NO6
• 平均质量: 487.54366
• 单一同位素质量: 487.19948765
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N1CCC(C(=O)O)CC1)C)cc1c(oc(c1c1ccccc1)C)c2C
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1c1ccccc1)C
• InChI: InChI=1S/C29H29NO6/c1-16-21(9-10-24(31)30-13-11-20(12-14-30)28(32)33)29(34)36-26-17(2)27-23(15-22(16)26)25(18(3)35-27)19-7-5-4-6-8-19/h4-8,15,20H,9-14H2,1-3H3,(H,32,33)
• InChIKey: GSFQMTCTVBCUAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanoyl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(3-{2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}propanoyl)piperidine-4-carboxylic acid

登记号

• PubChem SID: 164262355
• PubChem CID: 1775587

理论计算性质

• Acid pKa: 4.338104
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.091058
• LogD (pH = 7.4): 1.3451052
• Log P: 4.2800517
• 摩尔折射率: 135.2208 cm^3
• 极化性: 53.955994 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