(1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)(1-methyl-1H-imidazol-2-yl)methanol

• ChemBase ID: 744974
• Molecular Formular: C20H24FN5O
• Molecular Mass: 369.4358632
• Monoisotopic Mass: 369.19648863
• SMILES: c1(n(ccn1)C)C(C1CCN(Cc2c(n3nccc3)ccc(c2)F)CC1)O
• Canonical SMILES: Fc1ccc(c(c1)CN1CCC(CC1)C(c1nccn1C)O)n1cccn1
• InChI: InChI=1S/C20H24FN5O/c1-24-12-8-22-20(24)19(27)15-5-10-25(11-6-15)14-16-13-17(21)3-4-18(16)26-9-2-7-23-26/h2-4,7-9,12-13,15,19,27H,5-6,10-11,14H2,1H3
• InChIKey: ZSCZMGMLYDTIJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)(1-methyl-1H-imidazol-2-yl)methanol
• IUPAC Traditional name: (1-{[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)(1-methylimidazol-2-yl)methanol
• Synonyms: {1-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]piperidin-4-yl}(1-methyl-1H-imidazol-2-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.328709
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.75873786
• LogD (pH = 7.4): 1.2711886
• Log P: 2.0366254
• Molar Refractivity: 103.2575 cm^3
• Polarizability: 39.530277 Å^3
• Polar Surface Area: 59.11 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: 1.48
• LOG S: -2.15
• Polar Surface Area: 59.11 Å^2
• Rotatable Bonds: 5