4-(1H-imidazol-1-yl)-1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidine-4-carboxylic acid

• ChemBase ID: 669025
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: c1(nc2n(c1)c(ccc2)C)C(=O)N1CCC(n2cncc2)(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1cn2c(n1)cccc2C)n1cncc1
• InChI: InChI=1S/C18H19N5O3/c1-13-3-2-4-15-20-14(11-23(13)15)16(24)21-8-5-18(6-9-21,17(25)26)22-10-7-19-12-22/h2-4,7,10-12H,5-6,8-9H2,1H3,(H,25,26)
• InChIKey: LTBVYBFVHOXFIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-yl)-1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(imidazol-1-yl)-1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidine-4-carboxylic acid
• Synonyms: 4-(1H-imidazol-1-yl)-1-[(5-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -0.5845401
• LogD (pH = 7.4): -1.2907896
• Log P: -0.5818968
• Molar Refractivity: 95.0828 cm^3
• Polarizability: 35.199585 Å^3
• Polar Surface Area: 92.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 2.9846194
• H Acceptors: 5
• H Donor: 1

供应商提供(Chembridge)

• Log P: 0.21
• LOG S: -3.27
• Polar Surface Area: 92.73 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 1