1-[2-({[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}amino)ethyl]piperidin-4-ol

• ChemBase ID: 661229
• Molecular Formular: C25H32N4O
• Molecular Mass: 404.54778
• Monoisotopic Mass: 404.25761166
• SMILES: n1(nc(c(c1)CNCCN1CCC(CC1)O)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: OC1CCN(CC1)CCNCc1cn(nc1c1ccccc1)c1cc(C)ccc1C
• InChI: InChI=1S/C25H32N4O/c1-19-8-9-20(2)24(16-19)29-18-22(25(27-29)21-6-4-3-5-7-21)17-26-12-15-28-13-10-23(30)11-14-28/h3-9,16,18,23,26,30H,10-15,17H2,1-2H3
• InChIKey: LLBBXTBGKCNMHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}amino)ethyl]piperidin-4-ol
• IUPAC Traditional name: 1-[2-({[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}amino)ethyl]piperidin-4-ol
• Synonyms: 1-[2-({[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}amino)ethyl]-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.179287
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.14904127
• LogD (pH = 7.4): 2.164147
• Log P: 4.0140357
• Molar Refractivity: 124.2577 cm^3
• Polarizability: 49.6634 Å^3
• Polar Surface Area: 53.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.85
• LOG S: -4.47
• Polar Surface Area: 53.32 Å^2
• Rotatable Bonds: 7