4-{5-[3-(3-methylphenyl)piperidine-1-carbonyl]-1H-pyrazol-3-yl}phenol

• ChemBase ID: 735215
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: c1(C(=O)N2CC(c3cc(ccc3)C)CCC2)cc(n[nH]1)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCCC(C1)c1cccc(c1)C
• InChI: InChI=1S/C22H23N3O2/c1-15-4-2-5-17(12-15)18-6-3-11-25(14-18)22(27)21-13-20(23-24-21)16-7-9-19(26)10-8-16/h2,4-5,7-10,12-13,18,26H,3,6,11,14H2,1H3,(H,23,24)
• InChIKey: NISQLALVPOZAOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[3-(3-methylphenyl)piperidine-1-carbonyl]-1H-pyrazol-3-yl}phenol
• IUPAC Traditional name: 4-{5-[3-(3-methylphenyl)piperidine-1-carbonyl]-1H-pyrazol-3-yl}phenol
• Synonyms: 4-(5-{[3-(3-methylphenyl)-1-piperidinyl]carbonyl}-1H-pyrazol-3-yl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.135205
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.0873775
• LogD (pH = 7.4): 4.079674
• Log P: 4.087498
• Molar Refractivity: 106.9896 cm^3
• Polarizability: 41.37799 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: 2.49
• LOG S: -3.38
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 3