1-{[(pyridin-2-yl)carbamoyl]methyl}cyclohexane-1-carboxylic acid

• ChemBase ID: 123743
• Molecular Formular: C14H18N2O3
• Molecular Mass: 262.30432
• Monoisotopic Mass: 262.13174245
• SMILES: C1(C(=O)O)(CC(=O)Nc2ncccc2)CCCCC1
• Canonical SMILES: O=C(CC1(CCCCC1)C(=O)O)Nc1ccccn1
• InChI: InChI=1S/C14H18N2O3/c17-12(16-11-6-2-5-9-15-11)10-14(13(18)19)7-3-1-4-8-14/h2,5-6,9H,1,3-4,7-8,10H2,(H,18,19)(H,15,16,17)
• InChIKey: IDWHUBRFABHXIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(pyridin-2-yl)carbamoyl]methyl}cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 1-{[(pyridin-2-yl)carbamoyl]methyl}cyclohexane-1-carboxylic acid
• Synonyms: 1-(2-oxo-2-(pyridin-2-ylamino)ethyl)cyclohexanecarboxylic acid

Database IDs

• PubChem SID: 162218096
• PubChem CID: 45495816

CALCULATED PROPERTIES

• Acid pKa: 3.4500582
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.88407457
• LogD (pH = 7.4): -0.7468427
• Log P: 1.64461
• Molar Refractivity: 71.0472 cm^3
• Polarizability: 27.016142 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true