diphenyl[1-(1H-pyrazole-3-carbonyl)piperidin-4-yl]methanol

• ChemBase ID: 401711
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: c1(C(=O)N2CCC(C(c3ccccc3)(c3ccccc3)O)CC2)n[nH]cc1
• Canonical SMILES: O=C(c1n[nH]cc1)N1CCC(CC1)C(c1ccccc1)(c1ccccc1)O
• InChI: InChI=1S/C22H23N3O2/c26-21(20-11-14-23-24-20)25-15-12-19(13-16-25)22(27,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-11,14,19,27H,12-13,15-16H2,(H,23,24)
• InChIKey: QAHBVKQRFSBELP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diphenyl[1-(1H-pyrazole-3-carbonyl)piperidin-4-yl]methanol
• IUPAC Traditional name: diphenyl[1-(1H-pyrazole-3-carbonyl)piperidin-4-yl]methanol
• Synonyms: diphenyl[1-(1H-pyrazol-3-ylcarbonyl)-4-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.322001
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0336869
• LogD (pH = 7.4): 3.0331798
• Log P: 3.0336952
• Molar Refractivity: 105.7735 cm^3
• Polarizability: 40.096188 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.66
• LOG S: -3.25
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4