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

• ChemBase ID: 383534
• Molecular Formular: C23H25ClFN3O
• Molecular Mass: 413.9155032
• Monoisotopic Mass: 413.16701834
• SMILES: n1(ncc(c1)CN1CC(Cc2ccc(F)cc2)(CO)CCC1)c1cc(Cl)ccc1
• Canonical SMILES: OCC1(CCCN(C1)Cc1cnn(c1)c1cccc(c1)Cl)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H25ClFN3O/c24-20-3-1-4-22(11-20)28-15-19(13-26-28)14-27-10-2-9-23(16-27,17-29)12-18-5-7-21(25)8-6-18/h1,3-8,11,13,15,29H,2,9-10,12,14,16-17H2
• InChIKey: PIVIQIROFKKRGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.060436
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.955543
• LogD (pH = 7.4): 3.7289472
• Log P: 4.638149
• Molar Refractivity: 115.466 cm^3
• Polarizability: 44.582027 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: 4
• H Donor: 1
• Log P: 4.75
• LOG S: -5.21
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 6