(1-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(2-phenylethyl)piperidin-3-yl)methanol

• ChemBase ID: 427475
• Molecular Formular: C24H28FN3O
• Molecular Mass: 393.4970232
• Monoisotopic Mass: 393.22164075
• SMILES: n1(ncc(c1)CN1CC(CCc2ccccc2)(CO)CCC1)c1ccc(cc1)F
• Canonical SMILES: OCC1(CCCN(C1)Cc1cnn(c1)c1ccc(cc1)F)CCc1ccccc1
• InChI: InChI=1S/C24H28FN3O/c25-22-7-9-23(10-8-22)28-17-21(15-26-28)16-27-14-4-12-24(18-27,19-29)13-11-20-5-2-1-3-6-20/h1-3,5-10,15,17,29H,4,11-14,16,18-19H2
• InChIKey: FAVPOFGLNIDHFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(2-phenylethyl)piperidin-3-yl)methanol
• IUPAC Traditional name: (1-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-3-(2-phenylethyl)piperidin-3-yl)methanol
• Synonyms: [1-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(2-phenylethyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.070705
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7476914
• LogD (pH = 7.4): 3.5185828
• Log P: 4.478673
• Molar Refractivity: 115.2622 cm^3
• Polarizability: 44.56647 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.57
• LOG S: -5.26
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 7