1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-3-(thiophene-2-carbonyl)piperidine

• ChemBase ID: 356553
• Molecular Formular: C16H21N3O2S
• Molecular Mass: 319.42184
• Monoisotopic Mass: 319.13544793
• SMILES: n1c(onc1CCC)CN1CC(C(=O)c2sccc2)CCC1
• Canonical SMILES: CCCc1noc(n1)CN1CCCC(C1)C(=O)c1cccs1
• InChI: InChI=1S/C16H21N3O2S/c1-2-5-14-17-15(21-18-14)11-19-8-3-6-12(10-19)16(20)13-7-4-9-22-13/h4,7,9,12H,2-3,5-6,8,10-11H2,1H3
• InChIKey: XMOFRPSDEIGPSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-3-(thiophene-2-carbonyl)piperidine
• IUPAC Traditional name: 1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-3-(thiophene-2-carbonyl)piperidine
• Synonyms: {1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-3-piperidinyl}(2-thienyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.350856
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5811489
• LogD (pH = 7.4): 3.2017493
• Log P: 3.2197065
• Molar Refractivity: 87.331 cm^3
• Polarizability: 32.915905 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.82
• LOG S: -2.2
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 4