1-[(2,4-difluoro-3-methoxyphenyl)methyl]-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

• ChemBase ID: 537197
• Molecular Formular: C17H21F2N3O2
• Molecular Mass: 337.3643464
• Monoisotopic Mass: 337.16018337
• SMILES: c1(c(c(CN2CCC(Cn3cncc3)(CC2)O)ccc1F)F)OC
• Canonical SMILES: COc1c(F)ccc(c1F)CN1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C17H21F2N3O2/c1-24-16-14(18)3-2-13(15(16)19)10-21-7-4-17(23,5-8-21)11-22-9-6-20-12-22/h2-3,6,9,12,23H,4-5,7-8,10-11H2,1H3
• InChIKey: MIWREICYTMWIGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,4-difluoro-3-methoxyphenyl)methyl]-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol
• IUPAC Traditional name: 1-[(2,4-difluoro-3-methoxyphenyl)methyl]-4-(imidazol-1-ylmethyl)piperidin-4-ol
• Synonyms: 1-(2,4-difluoro-3-methoxybenzyl)-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.253276
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6460627
• LogD (pH = 7.4): 1.0009259
• Log P: 1.1911304
• Molar Refractivity: 87.0511 cm^3
• Polarizability: 32.885098 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.72
• LOG S: -1.27
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 5