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

• ChemBase ID: 517835
• Molecular Formular: C22H28N2O3S
• Molecular Mass: 400.53432
• Monoisotopic Mass: 400.18206377
• SMILES: N1(C(=O)c2occc2)CC(COc2ccc(CN3CCSCC3)cc2)CCC1
• Canonical SMILES: O=C(c1ccco1)N1CCCC(C1)COc1ccc(cc1)CN1CCSCC1
• InChI: InChI=1S/C22H28N2O3S/c25-22(21-4-2-12-26-21)24-9-1-3-19(16-24)17-27-20-7-5-18(6-8-20)15-23-10-13-28-14-11-23/h2,4-8,12,19H,1,3,9-11,13-17H2
• InChIKey: ZRYYZRYBBUKQTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.4246271
• LogD (pH = 7.4): 2.173492
• Log P: 2.788409
• Molar Refractivity: 113.9269 cm^3
• Polarizability: 43.68805 Å^3
• Polar Surface Area: 45.92 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: 2.81
• LOG S: -3.92
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 6