(2S)-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-2-carboxamide

• ChemBase ID: 608244
• Molecular Formular: C14H18N4O2S
• Molecular Mass: 306.38332
• Monoisotopic Mass: 306.11504684
• SMILES: n1c(noc1CNC(=O)[C@H]1NCCCC1)Cc1sccc1
• Canonical SMILES: O=C([C@@H]1CCCCN1)NCc1onc(n1)Cc1cccs1
• InChI: InChI=1S/C14H18N4O2S/c19-14(11-5-1-2-6-15-11)16-9-13-17-12(18-20-13)8-10-4-3-7-21-10/h3-4,7,11,15H,1-2,5-6,8-9H2,(H,16,19)/t11-/m0/s1
• InChIKey: MYUZTYWKRVWUTE-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-2-carboxamide
• Synonyms: (2S)-N-{[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.195882
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4202998
• LogD (pH = 7.4): 0.16682075
• Log P: 1.6511401
• Molar Refractivity: 80.1761 cm^3
• Polarizability: 30.408455 Å^3
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.55
• LOG S: -1.9
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 5