1-(6,7-dimethoxyquinazolin-4-yl)piperidine-3-carboxylic acid

• ChemBase ID: 221688
• Molecular Formular: C16H19N3O4
• Molecular Mass: 317.33976
• Monoisotopic Mass: 317.1375561
• SMILES: c12c(N3CC(C(=O)O)CCC3)ncnc1cc(c(c2)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)ncnc2N1CCCC(C1)C(=O)O
• InChI: InChI=1S/C16H19N3O4/c1-22-13-6-11-12(7-14(13)23-2)17-9-18-15(11)19-5-3-4-10(8-19)16(20)21/h6-7,9-10H,3-5,8H2,1-2H3,(H,20,21)
• InChIKey: AWBYEVQSKRPFMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6,7-dimethoxyquinazolin-4-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(6,7-dimethoxyquinazolin-4-yl)piperidine-3-carboxylic acid

Database IDs

• PubChem SID: 164277598
• PubChem CID: 21002960

CALCULATED PROPERTIES

• Acid pKa: 3.5049498
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.023758573
• LogD (pH = 7.4): -1.2576544
• Log P: 0.32053298
• Molar Refractivity: 84.6969 cm^3
• Polarizability: 33.065502 Å^3
• Polar Surface Area: 84.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds