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

• ChemBase ID: 859182
• Molecular Formular: C20H24FN5O
• Molecular Mass: 369.4358632
• Monoisotopic Mass: 369.19648863
• SMILES: n1(ncc(c1)CN1CCC(C(c2n(ccn2)C)O)CC1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1ncc(c1)CN1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C20H24FN5O/c1-24-11-8-22-20(24)19(27)16-6-9-25(10-7-16)13-15-12-23-26(14-15)18-5-3-2-4-17(18)21/h2-5,8,11-12,14,16,19,27H,6-7,9-10,13H2,1H3
• InChIKey: RKWWBHPEQZWDSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.328708
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.516202
• LogD (pH = 7.4): 1.4704804
• Log P: 2.0366254
• Molar Refractivity: 103.2575 cm^3
• Polarizability: 39.537178 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: 1.83
• LOG S: -2.45
• Polar Surface Area: 59.11 Å^2
• Rotatable Bonds: 5