5-[4-(piperidin-1-ylmethyl)benzoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase ID: 742173
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: N1(C(Cc2c(C1)nc[nH]2)C(=O)O)C(=O)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)c1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C20H24N4O3/c25-19(24-12-17-16(21-13-22-17)10-18(24)20(26)27)15-6-4-14(5-7-15)11-23-8-2-1-3-9-23/h4-7,13,18H,1-3,8-12H2,(H,21,22)(H,26,27)
• InChIKey: DPAFYTCQTHNDIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(piperidin-1-ylmethyl)benzoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC Traditional name: 5-[4-(piperidin-1-ylmethyl)benzoyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• Synonyms: 5-[4-(1-piperidinylmethyl)benzoyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.055188
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.080342
• LogD (pH = 7.4): -1.5713828
• Log P: -1.589139
• Molar Refractivity: 101.7871 cm^3
• Polarizability: 38.576893 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: -0.06
• LOG S: -3.15
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 4