4-phenyl-1-(3-phenyl-1H-pyrazole-4-carbonyl)piperidin-4-ol

• ChemBase ID: 607165
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: c1(C(=O)N2CCC(CC2)(c2ccccc2)O)c(n[nH]c1)c1ccccc1
• Canonical SMILES: O=C(c1c[nH]nc1c1ccccc1)N1CCC(CC1)(O)c1ccccc1
• InChI: InChI=1S/C21H21N3O2/c25-20(18-15-22-23-19(18)16-7-3-1-4-8-16)24-13-11-21(26,12-14-24)17-9-5-2-6-10-17/h1-10,15,26H,11-14H2,(H,22,23)
• InChIKey: FPGJRLBHIKQECM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1-(3-phenyl-1H-pyrazole-4-carbonyl)piperidin-4-ol
• IUPAC Traditional name: 4-phenyl-1-(3-phenyl-1H-pyrazole-4-carbonyl)piperidin-4-ol
• Synonyms: 4-phenyl-1-[(3-phenyl-1H-pyrazol-4-yl)carbonyl]piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.811042
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5747705
• LogD (pH = 7.4): 2.5746317
• Log P: 2.5747993
• Molar Refractivity: 101.6079 cm^3
• Polarizability: 39.625984 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.4
• LOG S: -3.79
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 3