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

• ChemBase ID: 631277
• Molecular Formular: C19H26FN3O
• Molecular Mass: 331.4276432
• Monoisotopic Mass: 331.20599069
• SMILES: n1(ncc(c1)CN1CC(CO)(CCC1)CCC)c1cc(F)ccc1
• Canonical SMILES: CCCC1(CO)CCCN(C1)Cc1cnn(c1)c1cccc(c1)F
• InChI: InChI=1S/C19H26FN3O/c1-2-7-19(15-24)8-4-9-22(14-19)12-16-11-21-23(13-16)18-6-3-5-17(20)10-18/h3,5-6,10-11,13,24H,2,4,7-9,12,14-15H2,1H3
• InChIKey: YPDNVXZPMLGYCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.071273
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5847569
• LogD (pH = 7.4): 2.3532212
• Log P: 3.344869
• Molar Refractivity: 95.1672 cm^3
• Polarizability: 36.88392 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.09
• LOG S: -3.25
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 6