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

• ChemBase编号: 199871
• 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)c1ccccc1)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)c1ccccc1)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C29H29NO6/c1-17-16-35-25-19(3)26-23(15-22(17)25)18(2)21(27(32)36-26)9-10-24(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: ZMRMUQGYYLPPPC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255781
• PubChem CID: 1756493

理论计算性质

• Acid pKa: 4.295644
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4078512
• LogD (pH = 7.4): 1.6703209
• Log P: 4.636505
• 摩尔折射率: 134.5721 cm^3
• 极化性: 52.601143 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