2-[5-(3-phenylpiperidine-1-carbonyl)-1H-pyrazol-3-yl]phenol

• ChemBase ID: 836575
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: c1(C(=O)N2CC(c3ccccc3)CCC2)cc(n[nH]1)c1c(O)cccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)N1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C21H21N3O2/c25-20-11-5-4-10-17(20)18-13-19(23-22-18)21(26)24-12-6-9-16(14-24)15-7-2-1-3-8-15/h1-5,7-8,10-11,13,16,25H,6,9,12,14H2,(H,22,23)
• InChIKey: FKUDUXIHJMZVOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(3-phenylpiperidine-1-carbonyl)-1H-pyrazol-3-yl]phenol
• IUPAC Traditional name: 2-[5-(3-phenylpiperidine-1-carbonyl)-1H-pyrazol-3-yl]phenol
• Synonyms: 2-{5-[(3-phenyl-1-piperidinyl)carbonyl]-1H-pyrazol-3-yl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.803674
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5738544
• LogD (pH = 7.4): 3.5574286
• Log P: 3.5740767
• Molar Refractivity: 101.9484 cm^3
• Polarizability: 39.619686 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: 1.77
• LOG S: -2.67
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 3