3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}piperidine

• ChemBase ID: 721010
• Molecular Formular: C21H24FN5O
• Molecular Mass: 381.4465632
• Monoisotopic Mass: 381.19648863
• SMILES: c1(c(n2c(n1)cccc2)F)C(=O)N1CC(c2n(ccn2)CC2CCC2)CCC1
• Canonical SMILES: O=C(c1nc2n(c1F)cccc2)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C21H24FN5O/c22-19-18(24-17-8-1-2-11-27(17)19)21(28)26-10-4-7-16(14-26)20-23-9-12-25(20)13-15-5-3-6-15/h1-2,8-9,11-12,15-16H,3-7,10,13-14H2
• InChIKey: QUFXKGBLPBADFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}piperidine
• IUPAC Traditional name: 3-[1-(cyclobutylmethyl)imidazol-2-yl]-1-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}piperidine
• Synonyms: 2-({3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)-3-fluoroimidazo[1,2-a]pyridine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 55.43 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0
• Log P: 1.51
• LOG S: -3.27

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6871752
• LogD (pH = 7.4): 2.3251004
• Log P: 2.3538847
• Molar Refractivity: 105.0845 cm^3
• Polarizability: 39.10391 Å^3
• Polar Surface Area: 55.43 Å^2