1-[3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanoyl]piperidine-3-carboxylic acid

• ChemBase ID: 217746
• Molecular Formular: C20H23NO6
• Molecular Mass: 373.39972
• Monoisotopic Mass: 373.15253746
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CCC(=O)N1CC(C(=O)O)CCC1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)N1CCCC(C1)C(=O)O
• InChI: InChI=1S/C20H23NO6/c1-12-15-6-5-14(26-2)10-17(15)27-20(25)16(12)7-8-18(22)21-9-3-4-13(11-21)19(23)24/h5-6,10,13H,3-4,7-9,11H2,1-2H3,(H,23,24)
• InChIKey: KPZCAKUZBNZQRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanoyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]piperidine-3-carboxylic acid

Database IDs

• PubChem SID: 164273656
• PubChem CID: 16407742

CALCULATED PROPERTIES

• Acid pKa: 3.9284148
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.18056746
• LogD (pH = 7.4): -1.4397604
• Log P: 1.7589567
• Molar Refractivity: 97.3618 cm^3
• Polarizability: 37.685505 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds