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

• ChemBase ID: 642861
• Molecular Formular: C24H26N4O3
• Molecular Mass: 418.48824
• Monoisotopic Mass: 418.20049071
• SMILES: n1n(cc(c1c1cc2c(OCO2)cc1)CNCCN1C(=O)CCCC1)c1ccccc1
• Canonical SMILES: O=C1CCCCN1CCNCc1cn(nc1c1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C24H26N4O3/c29-23-8-4-5-12-27(23)13-11-25-15-19-16-28(20-6-2-1-3-7-20)26-24(19)18-9-10-21-22(14-18)31-17-30-21/h1-3,6-7,9-10,14,16,25H,4-5,8,11-13,15,17H2
• InChIKey: WLJNAGWEDANFCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 117.9854 cm^3
• Polarizability: 47.5637 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.21540613
• LogD (pH = 7.4): 1.767407
• Log P: 3.1908329

供应商提供(Chembridge)

• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 1
• Log P: 3.47
• LOG S: -3.68