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

• ChemBase ID: 584212
• Molecular Formular: C24H28FN3O
• Molecular Mass: 393.4970232
• Monoisotopic Mass: 393.22164075
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)CN1CC(CCc2ccccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1c[nH]nc1c1cccc(c1)F)CCc1ccccc1
• InChI: InChI=1S/C24H28FN3O/c25-22-9-4-8-20(14-22)23-21(15-26-27-23)16-28-13-5-11-24(17-28,18-29)12-10-19-6-2-1-3-7-19/h1-4,6-9,14-15,29H,5,10-13,16-18H2,(H,26,27)
• InChIKey: PIYQPVHKWZCDIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.329877
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6254863
• LogD (pH = 7.4): 3.2909334
• Log P: 4.730114
• Molar Refractivity: 115.3521 cm^3
• Polarizability: 45.25857 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.25
• LOG S: -4.3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 7