1-[2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]piperidine-4-carboxylic acid

• ChemBase ID: 205362
• Molecular Formular: C20H23NO7
• Molecular Mass: 389.39912
• Monoisotopic Mass: 389.14745208
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2OC)OC)CC(=O)N1CCC(C(=O)O)CC1
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)c(c2C)CC(=O)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C20H23NO7/c1-11-13-4-5-15(26-2)18(27-3)17(13)28-20(25)14(11)10-16(22)21-8-6-12(7-9-21)19(23)24/h4-5,12H,6-10H2,1-3H3,(H,23,24)
• InChIKey: OKKSKUNLVGDFHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]piperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164261272
• PubChem CID: 1772858

CALCULATED PROPERTIES

• Acid pKa: 3.8530245
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.650197
• LogD (pH = 7.4): -2.2364194
• Log P: 1.0008092
• Molar Refractivity: 99.378 cm^3
• Polarizability: 38.40593 Å^3
• Polar Surface Area: 102.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds