1-(quinazolin-4-yl)piperidine-4-carboxylic acid

• ChemBase ID: 17524
• Molecular Formular: C14H15N3O2
• Molecular Mass: 257.2878
• Monoisotopic Mass: 257.11642674
• SMILES: c1(c2c(ncn1)cccc2)N1CCC(CC1)C(=O)O
• Canonical SMILES: OC(=O)C1CCN(CC1)c1ncnc2c1cccc2
• InChI: InChI=1S/C14H15N3O2/c18-14(19)10-5-7-17(8-6-10)13-11-3-1-2-4-12(11)15-9-16-13/h1-4,9-10H,5-8H2,(H,18,19)
• InChIKey: CRAJVGCEDJXZBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(quinazolin-4-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(quinazolin-4-yl)piperidine-4-carboxylic acid
• Synonyms: 1-Quinazolin-4-yl-piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD05743570
• PubChem SID: 160980831
• PubChem CID: 735339

CALCULATED PROPERTIES

• Acid pKa: 3.9822497
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7312263
• LogD (pH = 7.4): -0.88642555
• Log P: 1.1626034
• Molar Refractivity: 71.9245 cm^3
• Polarizability: 28.012365 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false