N-({1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide

• ChemBase ID: 575351
• Molecular Formular: C19H28N4O2S
• Molecular Mass: 376.51622
• Monoisotopic Mass: 376.19329716
• SMILES: c1(c(n(nc1)C)C)CN1CC(CNS(=O)(=O)Cc2ccccc2)CCC1
• Canonical SMILES: Cn1ncc(c1C)CN1CCCC(C1)CNS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C19H28N4O2S/c1-16-19(12-20-22(16)2)14-23-10-6-9-18(13-23)11-21-26(24,25)15-17-7-4-3-5-8-17/h3-5,7-8,12,18,21H,6,9-11,13-15H2,1-2H3
• InChIKey: ZSWAYGUCUJEFOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide
• IUPAC Traditional name: N-({1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide
• Synonyms: N-({1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methyl)-1-phenylmethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.615331
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.80175394
• LogD (pH = 7.4): 0.921372
• Log P: 1.4459469
• Molar Refractivity: 116.536 cm^3
• Polarizability: 41.088512 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.58
• LOG S: -3.73
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6