5-[3-(piperidin-1-yl)propanoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase ID: 459497
• Molecular Formular: C15H22N4O3
• Molecular Mass: 306.36018
• Monoisotopic Mass: 306.16919058
• SMILES: C1(c2c([nH]cn2)CCN1C(=O)CCN1CCCCC1)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)CCN1CCCCC1
• InChI: InChI=1S/C15H22N4O3/c20-12(5-8-18-6-2-1-3-7-18)19-9-4-11-13(17-10-16-11)14(19)15(21)22/h10,14H,1-9H2,(H,16,17)(H,21,22)
• InChIKey: NRHKIFSGAPOXRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(piperidin-1-yl)propanoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC Traditional name: 5-[3-(piperidin-1-yl)propanoyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• Synonyms: 5-[3-(1-piperidinyl)propanoyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0774672
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.348821
• LogD (pH = 7.4): -2.9310808
• Log P: -2.9393895
• Molar Refractivity: 80.8525 cm^3
• Polarizability: 31.082893 Å^3
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.22
• LOG S: -2.56
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 4