(3R,4R)-4-cyclobutyl-1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-methylpiperidin-4-ol

• ChemBase ID: 651206
• Molecular Formular: C20H26FN3O
• Molecular Mass: 343.4383432
• Monoisotopic Mass: 343.20599069
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)CN1C[C@H]([C@@](CC1)(C1CCC1)O)C
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1CN1CC[C@@]([C@@H](C1)C)(O)C1CCC1
• InChI: InChI=1S/C20H26FN3O/c1-14-12-24(9-8-20(14,25)17-5-3-6-17)13-16-11-22-23-19(16)15-4-2-7-18(21)10-15/h2,4,7,10-11,14,17,25H,3,5-6,8-9,12-13H2,1H3,(H,22,23)/t14-,20+/m1/s1
• InChIKey: QEQQGXXUAQBMDA-VLIAUNLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-cyclobutyl-1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-methylpiperidin-4-ol
• IUPAC Traditional name: (3R,4R)-4-cyclobutyl-1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-methylpiperidin-4-ol
• Synonyms: (3R*,4R*)-4-cyclobutyl-1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-methylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.042714
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.2156411
• LogD (pH = 7.4): 1.8682082
• Log P: 3.340902
• Molar Refractivity: 97.842 cm^3
• Polarizability: 38.677525 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.9
• LOG S: -3.17
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 4