3-({4-[2-(2,6-difluoro-4-methoxyphenyl)-1H-imidazol-1-yl]piperidin-1-yl}methyl)pyridine

• ChemBase ID: 463641
• Molecular Formular: C21H22F2N4O
• Molecular Mass: 384.4223864
• Monoisotopic Mass: 384.17616778
• SMILES: c1(c2c(cc(cc2F)OC)F)n(C2CCN(Cc3cnccc3)CC2)ccn1
• Canonical SMILES: COc1cc(F)c(c(c1)F)c1nccn1C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C21H22F2N4O/c1-28-17-11-18(22)20(19(23)12-17)21-25-7-10-27(21)16-4-8-26(9-5-16)14-15-3-2-6-24-13-15/h2-3,6-7,10-13,16H,4-5,8-9,14H2,1H3
• InChIKey: KGASRSWOADCYTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({4-[2-(2,6-difluoro-4-methoxyphenyl)-1H-imidazol-1-yl]piperidin-1-yl}methyl)pyridine
• IUPAC Traditional name: 3-({4-[2-(2,6-difluoro-4-methoxyphenyl)imidazol-1-yl]piperidin-1-yl}methyl)pyridine
• Synonyms: 3-({4-[2-(2,6-difluoro-4-methoxyphenyl)-1H-imidazol-1-yl]piperidin-1-yl}methyl)pyridine

CALCULATED PROPERTIES

JChem

• Log P: 2.7645614
• Molar Refractivity: 113.8139 cm^3
• Polarizability: 39.71688 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.25612924
• LogD (pH = 7.4): 1.6395504

供应商提供(Chembridge)

• Log P: 1.6
• LOG S: -1.06
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0