3-{[(5-methyl-1,2-oxazol-3-yl)formamido]methyl}-N-[2-(methylsulfanyl)phenyl]piperidine-1-carboxamide

• ChemBase ID: 528926
• Molecular Formular: C19H24N4O3S
• Molecular Mass: 388.48386
• Monoisotopic Mass: 388.15691165
• SMILES: c1(noc(c1)C)C(=O)NCC1CN(C(=O)Nc2c(SC)cccc2)CCC1
• Canonical SMILES: CSc1ccccc1NC(=O)N1CCCC(C1)CNC(=O)c1noc(c1)C
• InChI: InChI=1S/C19H24N4O3S/c1-13-10-16(22-26-13)18(24)20-11-14-6-5-9-23(12-14)19(25)21-15-7-3-4-8-17(15)27-2/h3-4,7-8,10,14H,5-6,9,11-12H2,1-2H3,(H,20,24)(H,21,25)
• InChIKey: HQVGGMHIXRXOFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(5-methyl-1,2-oxazol-3-yl)formamido]methyl}-N-[2-(methylsulfanyl)phenyl]piperidine-1-carboxamide
• IUPAC Traditional name: 3-{[(5-methyl-1,2-oxazol-3-yl)formamido]methyl}-N-[2-(methylsulfanyl)phenyl]piperidine-1-carboxamide
• Synonyms: 3-({[(5-methyl-3-isoxazolyl)carbonyl]amino}methyl)-N-[2-(methylthio)phenyl]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.143522
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.289293
• LogD (pH = 7.4): 2.2892861
• Log P: 2.2892933
• Molar Refractivity: 108.585 cm^3
• Polarizability: 39.934498 Å^3
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.62
• LOG S: -5.49
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 4