3-[4-({[2-(1H-imidazol-1-yl)ethyl](methyl)amino}methyl)phenyl]prop-2-yn-1-ol

• ChemBase ID: 362692
• Molecular Formular: C16H19N3O
• Molecular Mass: 269.34156
• Monoisotopic Mass: 269.15281224
• SMILES: n1cn(cc1)CCN(Cc1ccc(C#CCO)cc1)C
• Canonical SMILES: OCC#Cc1ccc(cc1)CN(CCn1cncc1)C
• InChI: InChI=1S/C16H19N3O/c1-18(10-11-19-9-8-17-14-19)13-16-6-4-15(5-7-16)3-2-12-20/h4-9,14,20H,10-13H2,1H3
• InChIKey: OKRYPYBRBZVIPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-({[2-(1H-imidazol-1-yl)ethyl](methyl)amino}methyl)phenyl]prop-2-yn-1-ol
• IUPAC Traditional name: 3-[4-({[2-(imidazol-1-yl)ethyl](methyl)amino}methyl)phenyl]prop-2-yn-1-ol
• Synonyms: 3-(4-{[[2-(1H-imidazol-1-yl)ethyl](methyl)amino]methyl}phenyl)prop-2-yn-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.117992
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6423067
• LogD (pH = 7.4): 0.26598096
• Log P: 1.5280638
• Molar Refractivity: 78.989 cm^3
• Polarizability: 30.585388 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.06
• LOG S: -1.92
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 7