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

• ChemBase ID: 556009
• Molecular Formular: C25H30N4O
• Molecular Mass: 402.5319
• Monoisotopic Mass: 402.2419616
• SMILES: n1(nc(c(c1)CNCCN1C(=O)CCCC1)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)n1cc(c(n1)c1ccccc1)CNCCN1CCCCC1=O)C
• InChI: InChI=1S/C25H30N4O/c1-19-11-12-20(2)23(16-19)29-18-22(25(27-29)21-8-4-3-5-9-21)17-26-13-15-28-14-7-6-10-24(28)30/h3-5,8-9,11-12,16,18,26H,6-7,10,13-15,17H2,1-2H3
• InChIKey: UPCHXNNFPANUGZ-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-2-one
• IUPAC Traditional name: 1-[2-({[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}amino)ethyl]piperidin-2-one
• Synonyms: 1-[2-({[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}amino)ethyl]-2-piperidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6190379
• LogD (pH = 7.4): 3.1710627
• Log P: 4.594442
• Molar Refractivity: 122.3009 cm^3
• Polarizability: 48.7018 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.87
• LOG S: -5.0
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7