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

• ChemBase ID: 199632
• 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)N1C(C(=O)O)CCCC1
• Canonical SMILES: OC(=O)C1CCCCN1C(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C23H25NO6/c1-12-14(3)29-19-11-20-17(10-16(12)19)13(2)15(23(28)30-20)7-8-21(25)24-9-5-4-6-18(24)22(26)27/h10-11,18H,4-9H2,1-3H3,(H,26,27)
• InChIKey: KNLJETCZJCLZFT-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-2-carboxylic acid
• IUPAC Traditional name: 1-(3-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanoyl)piperidine-2-carboxylic acid

Database IDs

• PubChem SID: 164255542
• PubChem CID: 3778523

CALCULATED PROPERTIES

• Acid pKa: 3.4842405
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0931135
• LogD (pH = 7.4): -0.2800369
• Log P: 3.1000216
• Molar Refractivity: 109.6746 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