1-(4,4-difluoropiperidin-1-yl)-4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]butan-1-one

• ChemBase ID: 405822
• Molecular Formular: C19H26F2N4O2
• Molecular Mass: 380.4321464
• Monoisotopic Mass: 380.20238253
• SMILES: n1(c(nc2c1nccc2)CCCC(=O)N1CCC(CC1)(F)F)C(COC)C
• Canonical SMILES: COCC(n1c(CCCC(=O)N2CCC(CC2)(F)F)nc2c1nccc2)C
• InChI: InChI=1S/C19H26F2N4O2/c1-14(13-27-2)25-16(23-15-5-4-10-22-18(15)25)6-3-7-17(26)24-11-8-19(20,21)9-12-24/h4-5,10,14H,3,6-9,11-13H2,1-2H3
• InChIKey: SIBSGQARZAGKJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4,4-difluoropiperidin-1-yl)-4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]butan-1-one
• IUPAC Traditional name: 1-(4,4-difluoropiperidin-1-yl)-4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]butan-1-one
• Synonyms: 2-[4-(4,4-difluoropiperidin-1-yl)-4-oxobutyl]-3-(2-methoxy-1-methylethyl)-3H-imidazo[4,5-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1049855
• LogD (pH = 7.4): 2.1051962
• Log P: 2.1051989
• Molar Refractivity: 96.2764 cm^3
• Polarizability: 37.5937 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.46
• LOG S: -3.89
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 7