N-[1-(thiophene-2-carbonyl)piperidin-3-yl]oxane-4-carboxamide

• ChemBase ID: 500272
• Molecular Formular: C16H22N2O3S
• Molecular Mass: 322.42248
• Monoisotopic Mass: 322.13511357
• SMILES: N1(C(=O)c2sccc2)CC(NC(=O)C2CCOCC2)CCC1
• Canonical SMILES: O=C(C1CCOCC1)NC1CCCN(C1)C(=O)c1cccs1
• InChI: InChI=1S/C16H22N2O3S/c19-15(12-5-8-21-9-6-12)17-13-3-1-7-18(11-13)16(20)14-4-2-10-22-14/h2,4,10,12-13H,1,3,5-9,11H2,(H,17,19)
• InChIKey: INVZIPRXSNFRTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(thiophene-2-carbonyl)piperidin-3-yl]oxane-4-carboxamide
• IUPAC Traditional name: N-[1-(thiophene-2-carbonyl)piperidin-3-yl]oxane-4-carboxamide
• Synonyms: N-[1-(2-thienylcarbonyl)piperidin-3-yl]tetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.145821
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0925525
• LogD (pH = 7.4): 1.0925528
• Log P: 1.0925528
• Molar Refractivity: 85.1752 cm^3
• Polarizability: 32.590416 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.19
• LOG S: -3.02
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3