1-phenyl-N-({1-[2-(pyrazin-2-yl)acetyl]piperidin-3-yl}methyl)methanesulfonamide

• ChemBase ID: 742721
• Molecular Formular: C19H24N4O3S
• Molecular Mass: 388.48386
• Monoisotopic Mass: 388.15691165
• SMILES: S(=O)(=O)(NCC1CN(C(=O)Cc2nccnc2)CCC1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCCC(C1)CNS(=O)(=O)Cc1ccccc1)Cc1cnccn1
• InChI: InChI=1S/C19H24N4O3S/c24-19(11-18-13-20-8-9-21-18)23-10-4-7-17(14-23)12-22-27(25,26)15-16-5-2-1-3-6-16/h1-3,5-6,8-9,13,17,22H,4,7,10-12,14-15H2
• InChIKey: CYOKNYPPTQZAPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-N-({1-[2-(pyrazin-2-yl)acetyl]piperidin-3-yl}methyl)methanesulfonamide
• IUPAC Traditional name: 1-phenyl-N-({1-[2-(pyrazin-2-yl)acetyl]piperidin-3-yl}methyl)methanesulfonamide
• Synonyms: 1-phenyl-N-{[1-(pyrazin-2-ylacetyl)piperidin-3-yl]methyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.609883
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.10578564
• LogD (pH = 7.4): 0.10555484
• Log P: 0.10579211
• Molar Refractivity: 102.1776 cm^3
• Polarizability: 40.51166 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.27
• LOG S: -3.57
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 6