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

• ChemBase ID: 205499
• Molecular Formular: C18H18ClNO6
• Molecular Mass: 379.79162
• Monoisotopic Mass: 379.08226498
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)O)C)CC(=O)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)cc(c(c2)O)Cl
• InChI: InChI=1S/C18H18ClNO6/c1-9-11-6-13(19)14(21)8-15(11)26-18(25)12(9)7-16(22)20-4-2-10(3-5-20)17(23)24/h6,8,10,21H,2-5,7H2,1H3,(H,23,24)
• InChIKey: SVOAWDXLYLQLQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261409
• PubChem CID: 5876411

CALCULATED PROPERTIES

• Acid pKa: 3.8493268
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.112355806
• LogD (pH = 7.4): -2.7884
• Log P: 1.6166312
• Molar Refractivity: 93.2373 cm^3
• Polarizability: 35.907455 Å^3
• Polar Surface Area: 104.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds