1-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}-2-{2-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one

• ChemBase ID: 639065
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: c1(n2c(nc1C)cccc2)CC(=O)N1C(CCn2c(ncc2)C)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1ccnc1C)Cc1c(C)nc2n1cccc2
• InChI: InChI=1S/C21H27N5O/c1-16-19(26-12-6-4-8-20(26)23-16)15-21(27)25-11-5-3-7-18(25)9-13-24-14-10-22-17(24)2/h4,6,8,10,12,14,18H,3,5,7,9,11,13,15H2,1-2H3
• InChIKey: JCVYGWORQURWHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}-2-{2-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one
• IUPAC Traditional name: 2-{2-methylimidazo[1,2-a]pyridin-3-yl}-1-{2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl}ethanone
• Synonyms: 2-methyl-3-(2-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-piperidinyl}-2-oxoethyl)imidazo[1,2-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.64422137
• LogD (pH = 7.4): 0.818425
• Log P: 1.0891631
• Molar Refractivity: 106.3874 cm^3
• Polarizability: 40.27426 Å^3
• Polar Surface Area: 55.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.94
• LOG S: -3.52
• Polar Surface Area: 55.43 Å^2
• Rotatable Bonds: 5