4-{3-[2-(1-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]propyl}morpholine

• ChemBase ID: 745491
• Molecular Formular: C14H21N5O
• Molecular Mass: 275.34944
• Monoisotopic Mass: 275.17461032
• SMILES: c1(c2n(ccn2)CCCN2CCOCC2)n(cnc1)C
• Canonical SMILES: Cn1cncc1c1nccn1CCCN1CCOCC1
• InChI: InChI=1S/C14H21N5O/c1-17-12-15-11-13(17)14-16-3-6-19(14)5-2-4-18-7-9-20-10-8-18/h3,6,11-12H,2,4-5,7-10H2,1H3
• InChIKey: UZUNCHKTWMPFQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[2-(1-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]propyl}morpholine
• IUPAC Traditional name: 4-{3-[2-(3-methylimidazol-4-yl)imidazol-1-yl]propyl}morpholine
• Synonyms: 3'-methyl-1-(3-morpholin-4-ylpropyl)-1H,3'H-2,4'-biimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.4611857
• LogD (pH = 7.4): -0.44344842
• Log P: -0.011466916
• Molar Refractivity: 88.6991 cm^3
• Polarizability: 30.283543 Å^3
• Polar Surface Area: 48.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.01
• LOG S: -1.5
• Polar Surface Area: 48.11 Å^2
• Rotatable Bonds: 5