1-[2-(6-chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]piperidine-4-carboxylic acid

• ChemBase ID: 205704
• Molecular Formular: C19H20ClNO6
• Molecular Mass: 393.8182
• Monoisotopic Mass: 393.09791505
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)OC)C)CC(=O)N1CCC(C(=O)O)CC1
• Canonical SMILES: COc1cc2oc(=O)c(c(c2cc1Cl)C)CC(=O)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C19H20ClNO6/c1-10-12-7-14(20)16(26-2)9-15(12)27-19(25)13(10)8-17(22)21-5-3-11(4-6-21)18(23)24/h7,9,11H,3-6,8H2,1-2H3,(H,23,24)
• InChIKey: QBYAIALSTDKNHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(6-chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]piperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164261614
• PubChem CID: 1774602

CALCULATED PROPERTIES

• Acid pKa: 3.8502614
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.108852535
• LogD (pH = 7.4): -1.4760542
• Log P: 1.7625252
• Molar Refractivity: 97.7196 cm^3
• Polarizability: 37.79985 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds