N-(2-{1-[(2-cyanophenyl)methyl]piperidin-3-yl}ethyl)-1,3-oxazole-5-carboxamide

• ChemBase ID: 413243
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: c1(C(=O)NCCC2CN(Cc3c(C#N)cccc3)CCC2)ocnc1
• Canonical SMILES: N#Cc1ccccc1CN1CCCC(C1)CCNC(=O)c1cnco1
• InChI: InChI=1S/C19H22N4O2/c20-10-16-5-1-2-6-17(16)13-23-9-3-4-15(12-23)7-8-22-19(24)18-11-21-14-25-18/h1-2,5-6,11,14-15H,3-4,7-9,12-13H2,(H,22,24)
• InChIKey: UWOWVACHPMMALU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{1-[(2-cyanophenyl)methyl]piperidin-3-yl}ethyl)-1,3-oxazole-5-carboxamide
• IUPAC Traditional name: N-(2-{1-[(2-cyanophenyl)methyl]piperidin-3-yl}ethyl)-1,3-oxazole-5-carboxamide
• Synonyms: N-{2-[1-(2-cyanobenzyl)piperidin-3-yl]ethyl}-1,3-oxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.490392
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0330455
• LogD (pH = 7.4): 0.7296393
• Log P: 1.4219996
• Molar Refractivity: 95.8243 cm^3
• Polarizability: 36.106716 Å^3
• Polar Surface Area: 82.16 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: 0.86
• LOG S: -2.67
• Polar Surface Area: 82.16 Å^2
• Rotatable Bonds: 6