(3-benzyl-1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methanol

• ChemBase ID: 322523
• Molecular Formular: C23H26FN3O
• Molecular Mass: 379.4704432
• Monoisotopic Mass: 379.20599069
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)CN1CC(Cc2ccccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1c[nH]nc1c1cccc(c1)F)Cc1ccccc1
• InChI: InChI=1S/C23H26FN3O/c24-21-9-4-8-19(12-21)22-20(14-25-26-22)15-27-11-5-10-23(16-27,17-28)13-18-6-2-1-3-7-18/h1-4,6-9,12,14,28H,5,10-11,13,15-17H2,(H,25,26)
• InChIKey: CTRVRMVSZLCKPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-benzyl-1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methanol
• IUPAC Traditional name: (3-benzyl-1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methanol
• Synonyms: (3-benzyl-1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-piperidinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.327994
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1337001
• LogD (pH = 7.4): 2.767816
• Log P: 4.2855453
• Molar Refractivity: 110.7511 cm^3
• Polarizability: 43.41319 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.72
• LOG S: -3.67
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 6