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

• ChemBase ID: 470386
• Molecular Formular: C25H28N4O3
• Molecular Mass: 432.51482
• Monoisotopic Mass: 432.21614078
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc2c(OCO2)cc1)CN1CC(CNC(=O)C)CCC1
• Canonical SMILES: CC(=O)NCC1CCCN(C1)Cc1cn(nc1c1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C25H28N4O3/c1-18(30)26-13-19-6-5-11-28(14-19)15-21-16-29(22-7-3-2-4-8-22)27-25(21)20-9-10-23-24(12-20)32-17-31-23/h2-4,7-10,12,16,19H,5-6,11,13-15,17H2,1H3,(H,26,30)
• InChIKey: WEGHHFAQFURQOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-{[3-(2H-1,3-benzodioxol-5-yl)-1-phenyl-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methyl]acetamide
• IUPAC Traditional name: N-[(1-{[3-(2H-1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl}piperidin-3-yl)methyl]acetamide
• Synonyms: N-[(1-{[3-(1,3-benzodioxol-5-yl)-1-phenyl-1H-pyrazol-4-yl]methyl}-3-piperidinyl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.650844
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.15849556
• LogD (pH = 7.4): 1.8616791
• Log P: 3.1889522
• Molar Refractivity: 123.0383 cm^3
• Polarizability: 49.40832 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 6

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.83
• LOG S: -4.09
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 6