1-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-3-{imidazo[1,2-a]pyridin-2-yl}propan-1-one

• ChemBase ID: 576896
• Molecular Formular: C22H29N5O
• Molecular Mass: 379.49856
• Monoisotopic Mass: 379.23721057
• SMILES: c1(C2CN(C(=O)CCc3nc4n(c3)cccc4)CCC2)n(ccn1)CCCC
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)CCc1nc2n(c1)cccc2
• InChI: InChI=1S/C22H29N5O/c1-2-3-12-25-15-11-23-22(25)18-7-6-14-27(16-18)21(28)10-9-19-17-26-13-5-4-8-20(26)24-19/h4-5,8,11,13,15,17-18H,2-3,6-7,9-10,12,14,16H2,1H3
• InChIKey: KEMPRXYYLLDLKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-3-{imidazo[1,2-a]pyridin-2-yl}propan-1-one
• IUPAC Traditional name: 1-[3-(1-butylimidazol-2-yl)piperidin-1-yl]-3-{imidazo[1,2-a]pyridin-2-yl}propan-1-one
• Synonyms: 2-{3-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-3-oxopropyl}imidazo[1,2-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.92686033
• LogD (pH = 7.4): 2.2776816
• Log P: 2.3339713
• Molar Refractivity: 110.8448 cm^3
• Polarizability: 42.188377 Å^3
• Polar Surface Area: 55.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.87
• LOG S: -4.42
• Polar Surface Area: 55.43 Å^2
• Rotatable Bonds: 7