1-(1-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}piperidin-4-yl)piperidin-3-ol

• ChemBase ID: 411819
• Molecular Formular: C27H34N4O2
• Molecular Mass: 446.58446
• Monoisotopic Mass: 446.26817635
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc(OC)ccc1)CN1CCC(N2CC(O)CCC2)CC1
• Canonical SMILES: COc1cccc(c1)c1nn(cc1CN1CCC(CC1)N1CCCC(C1)O)c1ccccc1
• InChI: InChI=1S/C27H34N4O2/c1-33-26-11-5-7-21(17-26)27-22(19-31(28-27)24-8-3-2-4-9-24)18-29-15-12-23(13-16-29)30-14-6-10-25(32)20-30/h2-5,7-9,11,17,19,23,25,32H,6,10,12-16,18,20H2,1H3
• InChIKey: MLDKYYQTOXJGRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}piperidin-4-yl)piperidin-3-ol
• IUPAC Traditional name: 1-(1-{[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}piperidin-4-yl)piperidin-3-ol
• Synonyms: 1'-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-1,4'-bipiperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.886024
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.233474
• LogD (pH = 7.4): 1.1376469
• Log P: 3.6781342
• Molar Refractivity: 133.1444 cm^3
• Polarizability: 53.408993 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.77
• LOG S: -4.34
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 5