4-[(4-{[1-(thiophene-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]morpholine

• ChemBase ID: 487206
• Molecular Formular: C22H28N2O3S
• Molecular Mass: 400.53432
• Monoisotopic Mass: 400.18206377
• SMILES: N1(C(=O)c2sccc2)CC(COc2ccc(CN3CCOCC3)cc2)CCC1
• Canonical SMILES: O=C(c1cccs1)N1CCCC(C1)COc1ccc(cc1)CN1CCOCC1
• InChI: InChI=1S/C22H28N2O3S/c25-22(21-4-2-14-28-21)24-9-1-3-19(16-24)17-27-20-7-5-18(6-8-20)15-23-10-12-26-13-11-23/h2,4-8,14,19H,1,3,9-13,15-17H2
• InChIKey: RDSJVAWKXBGPEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-{[1-(thiophene-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]morpholine
• IUPAC Traditional name: 4-[(4-{[1-(thiophene-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]morpholine
• Synonyms: 4-(4-{[1-(2-thienylcarbonyl)-3-piperidinyl]methoxy}benzyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8260818
• LogD (pH = 7.4): 2.9804459
• Log P: 3.0613847
• Molar Refractivity: 112.1403 cm^3
• Polarizability: 43.119144 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.68
• LOG S: -2.77
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6