N-[1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]methanesulfonamide

• ChemBase ID: 386903
• Molecular Formular: C13H21N3O4S
• Molecular Mass: 315.38854
• Monoisotopic Mass: 315.12527717
• SMILES: c1(noc(c1)CCC)C(=O)N1CCC(NS(=O)(=O)C)CC1
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C13H21N3O4S/c1-3-4-11-9-12(14-20-11)13(17)16-7-5-10(6-8-16)15-21(2,18)19/h9-10,15H,3-8H2,1-2H3
• InChIKey: ICBSCAHZYSWKHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]methanesulfonamide
• IUPAC Traditional name: N-[1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]methanesulfonamide
• Synonyms: N-{1-[(5-propyl-3-isoxazolyl)carbonyl]-4-piperidinyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.52409
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2866508
• LogD (pH = 7.4): -0.28667936
• Log P: -0.28665045
• Molar Refractivity: 78.7011 cm^3
• Polarizability: 30.372456 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.86
• LOG S: -2.08
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 4