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

• ChemBase ID: 839647
• Molecular Formular: C23H27N3O2
• Molecular Mass: 377.47938
• Monoisotopic Mass: 377.21032712
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc(OC)ccc1)CN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1Cc1cn(nc1c1cccc(c1)OC)c1ccccc1
• InChI: InChI=1S/C23H27N3O2/c1-28-22-12-7-8-18(14-22)23-19(15-25-13-6-5-11-21(25)17-27)16-26(24-23)20-9-3-2-4-10-20/h2-4,7-10,12,14,16,21,27H,5-6,11,13,15,17H2,1H3
• InChIKey: OULXNMOLZPKVNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.11208
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0198213
• LogD (pH = 7.4): 2.701232
• Log P: 4.0958967
• Molar Refractivity: 112.2943 cm^3
• Polarizability: 45.2437 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.38
• LOG S: -3.98
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 5