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

• ChemBase ID: 498197
• Molecular Formular: C16H26N2OS
• Molecular Mass: 294.45544
• Monoisotopic Mass: 294.17658446
• SMILES: N1(CC(N2CCOCC2)C1)Cc1sc(cc1)CC(C)C
• Canonical SMILES: CC(Cc1ccc(s1)CN1CC(C1)N1CCOCC1)C
• InChI: InChI=1S/C16H26N2OS/c1-13(2)9-15-3-4-16(20-15)12-17-10-14(11-17)18-5-7-19-8-6-18/h3-4,13-14H,5-12H2,1-2H3
• InChIKey: NNFFNCISJSRQPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1725655
• LogD (pH = 7.4): 2.8730872
• Log P: 3.3379273
• Molar Refractivity: 85.0153 cm^3
• Polarizability: 33.281616 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.75
• LOG S: -1.83
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 5