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

• ChemBase ID: 198758
• Molecular Formular: C23H25NO6
• Molecular Mass: 411.4477
• Monoisotopic Mass: 411.16818753
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C23H25NO6/c1-12-14(3)29-19-11-20-18(10-17(12)19)13(2)16(23(28)30-20)4-5-21(25)24-8-6-15(7-9-24)22(26)27/h10-11,15H,4-9H2,1-3H3,(H,26,27)
• InChIKey: CILBFBZXVSVZLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254668
• PubChem CID: 1753437

CALCULATED PROPERTIES

• Acid pKa: 4.3381042
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4438328
• LogD (pH = 7.4): -0.30212024
• Log P: 2.6328266
• Molar Refractivity: 110.0846 cm^3
• Polarizability: 43.02697 Å^3
• Polar Surface Area: 97.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds