1-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one

• ChemBase ID: 608251
• Molecular Formular: C22H29N5O
• Molecular Mass: 379.49856
• Monoisotopic Mass: 379.23721057
• SMILES: c12n(c(CC(=O)N3CCC(c4n(ccn4)CCCC)CC3)cn1)cccc2C
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)C(=O)Cc1cnc2n1cccc2C
• InChI: InChI=1S/C22H29N5O/c1-3-4-10-26-14-9-23-22(26)18-7-12-25(13-8-18)20(28)15-19-16-24-21-17(2)6-5-11-27(19)21/h5-6,9,11,14,16,18H,3-4,7-8,10,12-13,15H2,1-2H3
• InChIKey: JRZCYVNNCOBNSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one
• IUPAC Traditional name: 1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethanone
• Synonyms: 3-{2-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-8-methylimidazo[1,2-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.81729543
• LogD (pH = 7.4): 2.211046
• Log P: 2.2930017
• Molar Refractivity: 111.7403 cm^3
• Polarizability: 42.109768 Å^3
• Polar Surface Area: 55.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.77
• LOG S: -4.33
• Polar Surface Area: 55.43 Å^2
• Rotatable Bonds: 6