1-{3-[4-(azetidin-1-ylmethyl)phenoxy]propyl}-1H-imidazole

• ChemBase ID: 523967
• Molecular Formular: C16H21N3O
• Molecular Mass: 271.35744
• Monoisotopic Mass: 271.16846231
• SMILES: n1cn(cc1)CCCOc1ccc(CN2CCC2)cc1
• Canonical SMILES: C1CN(C1)Cc1ccc(cc1)OCCCn1cncc1
• InChI: InChI=1S/C16H21N3O/c1-8-18(9-1)13-15-3-5-16(6-4-15)20-12-2-10-19-11-7-17-14-19/h3-7,11,14H,1-2,8-10,12-13H2
• InChIKey: OLEIOCKFTYWEQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[4-(azetidin-1-ylmethyl)phenoxy]propyl}-1H-imidazole
• IUPAC Traditional name: 1-{3-[4-(azetidin-1-ylmethyl)phenoxy]propyl}imidazole
• Synonyms: 1-{3-[4-(azetidin-1-ylmethyl)phenoxy]propyl}-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.4951922
• LogD (pH = 7.4): 0.7417161
• Log P: 1.6122928
• Molar Refractivity: 80.7662 cm^3
• Polarizability: 31.021692 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.45
• LOG S: -1.41
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 7