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

• ChemBase ID: 594917
• Molecular Formular: C20H21N3O3S
• Molecular Mass: 383.46404
• Monoisotopic Mass: 383.13036255
• SMILES: n1c(onc1COc1ccccc1)CN1CC(C(=O)c2sccc2)CCC1
• Canonical SMILES: O=C(c1cccs1)C1CCCN(C1)Cc1onc(n1)COc1ccccc1
• InChI: InChI=1S/C20H21N3O3S/c24-20(17-9-5-11-27-17)15-6-4-10-23(12-15)13-19-21-18(22-26-19)14-25-16-7-2-1-3-8-16/h1-3,5,7-9,11,15H,4,6,10,12-14H2
• InChIKey: ZPNAMPDPLPITMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.350856
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0967295
• LogD (pH = 7.4): 3.6252637
• Log P: 3.6386368
• Molar Refractivity: 104.0652 cm^3
• Polarizability: 39.57432 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.95
• LOG S: -2.77
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 7