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

• ChemBase编号: 199473
• 分子式: C30H31NO6
• 平均质量: 501.57024
• 单一同位素质量: 501.21513772
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)c1ccccc1)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
• InChI: InChI=1S/C30H31NO6/c1-17-20(4)36-26-19(3)27-24(16-23(17)26)18(2)22(28(33)37-27)10-11-25(32)31-14-12-30(13-15-31,29(34)35)21-8-6-5-7-9-21/h5-9,16H,10-15H2,1-4H3,(H,34,35)
• InChIKey: TUTJWXFRACITSK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255383
• PubChem CID: 1803613

理论计算性质

• Acid pKa: 4.295644
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6074126
• LogD (pH = 7.4): 1.8698822
• Log P: 4.8360662
• 摩尔折射率: 139.7218 cm^3
• 极化性: 54.363605 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds