5-methyl-2-[4-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]phenol

• ChemBase ID: 862463
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: c1(C(=O)N2CCC(c3c(cn[nH]3)c3ccccc3)CC2)c(cc(cc1)C)O
• Canonical SMILES: Cc1ccc(c(c1)O)C(=O)N1CCC(CC1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C22H23N3O2/c1-15-7-8-18(20(26)13-15)22(27)25-11-9-17(10-12-25)21-19(14-23-24-21)16-5-3-2-4-6-16/h2-8,13-14,17,26H,9-12H2,1H3,(H,23,24)
• InChIKey: CAKQQNMFOXKJBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-[4-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]phenol
• IUPAC Traditional name: 5-methyl-2-[4-(4-phenyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]phenol
• Synonyms: 5-methyl-2-{[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.27833
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.194956
• LogD (pH = 7.4): 4.142171
• Log P: 4.19574
• Molar Refractivity: 107.5156 cm^3
• Polarizability: 41.373627 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: 3.5
• LOG S: -4.24
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 3