ethyl 1-(1-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)piperidine-3-carboxylate

• ChemBase ID: 584877
• Molecular Formular: C20H28N4O3S
• Molecular Mass: 404.52632
• Monoisotopic Mass: 404.18821178
• SMILES: c1(nc(on1)CN1CCC(N2CC(C(=O)OCC)CCC2)CC1)c1sccc1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C1CCN(CC1)Cc1onc(n1)c1cccs1
• InChI: InChI=1S/C20H28N4O3S/c1-2-26-20(25)15-5-3-9-24(13-15)16-7-10-23(11-8-16)14-18-21-19(22-27-18)17-6-4-12-28-17/h4,6,12,15-16H,2-3,5,7-11,13-14H2,1H3
• InChIKey: ROWITTYJQSSIAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(1-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-(1-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)piperidine-3-carboxylate
• Synonyms: ethyl 1'-{[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]methyl}-1,4'-bipiperidine-3-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.1357927
• LogD (pH = 7.4): 0.5301991
• Log P: 2.5607455
• Molar Refractivity: 120.0415 cm^3
• Polarizability: 42.556824 Å^3
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.58
• LOG S: -2.75
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 5