1-(3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}benzoyl)piperidine

• ChemBase ID: 682296
• Molecular Formular: C18H22N4O
• Molecular Mass: 310.39348
• Monoisotopic Mass: 310.17936134
• SMILES: n1c([nH]c2c1CNCC2)c1cc(C(=O)N2CCCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)c1[nH]c2c(n1)CNCC2)N1CCCCC1
• InChI: InChI=1S/C18H22N4O/c23-18(22-9-2-1-3-10-22)14-6-4-5-13(11-14)17-20-15-7-8-19-12-16(15)21-17/h4-6,11,19H,1-3,7-10,12H2,(H,20,21)
• InChIKey: PZRSMTQVTHZOAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}benzoyl)piperidine
• IUPAC Traditional name: 1-(3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}benzoyl)piperidine
• Synonyms: 2-[3-(piperidin-1-ylcarbonyl)phenyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.212219
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1635573
• LogD (pH = 7.4): 0.5620207
• Log P: 1.3989135
• Molar Refractivity: 101.1515 cm^3
• Polarizability: 34.958637 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.56
• LOG S: -1.94
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 2