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

• ChemBase ID: 420870
• Molecular Formular: C20H19N3O4S
• Molecular Mass: 397.44756
• Monoisotopic Mass: 397.1096271
• SMILES: n1c(noc1CN1CC(C(=O)c2sccc2)CCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1cccs1)C1CCCN(C1)Cc1onc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H19N3O4S/c24-19(17-4-2-8-28-17)14-3-1-7-23(10-14)11-18-21-20(22-27-18)13-5-6-15-16(9-13)26-12-25-15/h2,4-6,8-9,14H,1,3,7,10-12H2
• InChIKey: PTOAVRIDRVRQLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.350856
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.6925666
• LogD (pH = 7.4): 3.635537
• Log P: 3.6809356
• Molar Refractivity: 114.6567 cm^3
• Polarizability: 40.22239 Å^3
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.02
• LOG S: -2.28
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 5