5-methoxy-2-({3-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)phenol

• ChemBase ID: 633911
• Molecular Formular: C23H27N3O2
• Molecular Mass: 377.47938
• Monoisotopic Mass: 377.21032712
• SMILES: c1(c(C2CN(Cc3c(cc(cc3)OC)O)CCC2)[nH]nc1)c1cc(ccc1)C
• Canonical SMILES: COc1ccc(c(c1)O)CN1CCCC(C1)c1[nH]ncc1c1cccc(c1)C
• InChI: InChI=1S/C23H27N3O2/c1-16-5-3-6-17(11-16)21-13-24-25-23(21)19-7-4-10-26(15-19)14-18-8-9-20(28-2)12-22(18)27/h3,5-6,8-9,11-13,19,27H,4,7,10,14-15H2,1-2H3,(H,24,25)
• InChIKey: QYAYUPURTLUQLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 113.5509 cm^3
• Polarizability: 44.365314 Å^3
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 7.954467
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7821267
• LogD (pH = 7.4): 2.1724334
• Log P: 2.7761362

供应商提供(Chembridge)

• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2
• Log P: 4.06
• LOG S: -4.98