4-{1-[(5-phenylthiophen-2-yl)methyl]azetidin-3-yl}morpholine

• ChemBase ID: 762616
• Molecular Formular: C18H22N2OS
• Molecular Mass: 314.44508
• Monoisotopic Mass: 314.14528433
• SMILES: N1(CC(N2CCOCC2)C1)Cc1sc(cc1)c1ccccc1
• Canonical SMILES: O1CCN(CC1)C1CN(C1)Cc1ccc(s1)c1ccccc1
• InChI: InChI=1S/C18H22N2OS/c1-2-4-15(5-3-1)18-7-6-17(22-18)14-19-12-16(13-19)20-8-10-21-11-9-20/h1-7,16H,8-14H2
• InChIKey: YXBCIHVYIKCSOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(5-phenylthiophen-2-yl)methyl]azetidin-3-yl}morpholine
• IUPAC Traditional name: 4-{1-[(5-phenylthiophen-2-yl)methyl]azetidin-3-yl}morpholine
• Synonyms: 4-{1-[(5-phenyl-2-thienyl)methyl]azetidin-3-yl}morpholine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.0
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0
• Log P: 1.78

JChem

• Molar Refractivity: 91.2057 cm^3
• Polarizability: 36.982117 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8433748
• LogD (pH = 7.4): 2.5829918
• Log P: 3.1598415