3-{[2-(1-{imidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)-1H-imidazol-1-yl]methyl}pyridine

• ChemBase ID: 769937
• Molecular Formular: C22H22N6O
• Molecular Mass: 386.44968
• Monoisotopic Mass: 386.18550935
• SMILES: c1(nc2n(c1)cccc2)C(=O)N1CC(c2n(Cc3cnccc3)ccn2)CCC1
• Canonical SMILES: O=C(c1nc2n(c1)cccc2)N1CCCC(C1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C22H22N6O/c29-22(19-16-26-10-2-1-7-20(26)25-19)28-11-4-6-18(15-28)21-24-9-12-27(21)14-17-5-3-8-23-13-17/h1-3,5,7-10,12-13,16,18H,4,6,11,14-15H2
• InChIKey: AHJCQSUKFNKHLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(1-{imidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)-1H-imidazol-1-yl]methyl}pyridine
• IUPAC Traditional name: 3-{[2-(1-{imidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)imidazol-1-yl]methyl}pyridine
• Synonyms: 2-({3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)imidazo[1,2-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7847656
• LogD (pH = 7.4): 1.5747863
• Log P: 1.6040733
• Molar Refractivity: 110.8263 cm^3
• Polarizability: 41.471638 Å^3
• Polar Surface Area: 68.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.45
• LOG S: -1.1
• Polar Surface Area: 68.32 Å^2
• Rotatable Bonds: 4