N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-1-methanesulfonylpiperidin-4-amine

• ChemBase ID: 601009
• Molecular Formular: C17H24N4O2S
• Molecular Mass: 348.46306
• Monoisotopic Mass: 348.16199703
• SMILES: S(=O)(=O)(N1CCC(NCc2cn(nc2)Cc2ccccc2)CC1)C
• Canonical SMILES: CS(=O)(=O)N1CCC(CC1)NCc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C17H24N4O2S/c1-24(22,23)21-9-7-17(8-10-21)18-11-16-12-19-20(14-16)13-15-5-3-2-4-6-15/h2-6,12,14,17-18H,7-11,13H2,1H3
• InChIKey: GLAFPZCLOUAKOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-1-methanesulfonylpiperidin-4-amine
• IUPAC Traditional name: N-[(1-benzylpyrazol-4-yl)methyl]-1-methanesulfonylpiperidin-4-amine
• Synonyms: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-1-(methylsulfonyl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6833663
• LogD (pH = 7.4): -1.3725716
• Log P: 0.4326671
• Molar Refractivity: 106.1453 cm^3
• Polarizability: 37.488987 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.18
• LOG S: -1.74
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5