1-(3-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}propyl)-1H-imidazole

• ChemBase ID: 621982
• Molecular Formular: C18H25N3O
• Molecular Mass: 299.4106
• Monoisotopic Mass: 299.19976244
• SMILES: n1cn(cc1)CCCc1ccc(cc1)OCCN1CCCC1
• Canonical SMILES: C1CCN(C1)CCOc1ccc(cc1)CCCn1ccnc1
• InChI: InChI=1S/C18H25N3O/c1-2-11-20(10-1)14-15-22-18-7-5-17(6-8-18)4-3-12-21-13-9-19-16-21/h5-9,13,16H,1-4,10-12,14-15H2
• InChIKey: FQFIHASTKXVGCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}propyl)-1H-imidazole
• IUPAC Traditional name: 1-(3-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}propyl)imidazole
• Synonyms: 1-{3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]propyl}-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.94702023
• LogD (pH = 7.4): 1.094919
• Log P: 2.8029256
• Molar Refractivity: 89.9014 cm^3
• Polarizability: 34.634888 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.77
• LOG S: -2.74
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 8