N-(1-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-4-yl)methanesulfonamide

• ChemBase ID: 386030
• Molecular Formular: C17H24N4O2S
• Molecular Mass: 348.46306
• Monoisotopic Mass: 348.16199703
• SMILES: S(=O)(=O)(NC1CCN(Cc2c(Cn3nccc3)cccc2)CC1)C
• Canonical SMILES: CS(=O)(=O)NC1CCN(CC1)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C17H24N4O2S/c1-24(22,23)19-17-7-11-20(12-8-17)13-15-5-2-3-6-16(15)14-21-10-4-9-18-21/h2-6,9-10,17,19H,7-8,11-14H2,1H3
• InChIKey: KRJXIXRQNOUZEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-4-yl)methanesulfonamide
• IUPAC Traditional name: N-(1-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}piperidin-4-yl)methanesulfonamide
• Synonyms: N-{1-[2-(1H-pyrazol-1-ylmethyl)benzyl]piperidin-4-yl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.532486
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7972937
• LogD (pH = 7.4): -0.044082727
• Log P: 0.592039
• Molar Refractivity: 106.5433 cm^3
• Polarizability: 37.488495 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: 0.8
• LOG S: -1.42
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5