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

• ChemBase ID: 218735
• Molecular Formular: C18H19NO6
• Molecular Mass: 345.34656
• Monoisotopic Mass: 345.12123733
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)N1CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)C(=O)Cc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C18H19NO6/c1-10-13-5-4-12(20)7-15(13)25-18(24)14(10)8-16(21)19-6-2-3-11(9-19)17(22)23/h4-5,7,11,20H,2-3,6,8-9H2,1H3,(H,22,23)
• InChIKey: UZEUNHJWDPRYRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274645
• PubChem CID: 16408686

CALCULATED PROPERTIES

• Acid pKa: 3.881608
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.45721114
• LogD (pH = 7.4): -2.2085533
• Log P: 1.1684939
• Molar Refractivity: 88.2785 cm^3
• Polarizability: 33.957047 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