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

• ChemBase ID: 530072
• Molecular Formular: C23H27N3O2
• Molecular Mass: 377.47938
• Monoisotopic Mass: 377.21032712
• SMILES: c1(c(C2CN(Cc3cc(c(cc3)OC)O)CCC2)[nH]nc1)c1cc(ccc1)C
• Canonical SMILES: COc1ccc(cc1O)CN1CCCC(C1)c1[nH]ncc1c1cccc(c1)C
• InChI: InChI=1S/C23H27N3O2/c1-16-5-3-6-18(11-16)20-13-24-25-23(20)19-7-4-10-26(15-19)14-17-8-9-22(28-2)21(27)12-17/h3,5-6,8-9,11-13,19,27H,4,7,10,14-15H2,1-2H3,(H,24,25)
• InChIKey: SBIGRIFBUPGTAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.939591
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0577962
• LogD (pH = 7.4): 2.7629294
• Log P: 3.809214
• Molar Refractivity: 113.5509 cm^3
• Polarizability: 44.36663 Å^3
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.86
• LOG S: -4.95
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 4