1-({2-[3-(1H-imidazol-1-yl)propoxy]phenyl}methyl)piperidin-3-amine

• ChemBase ID: 347136
• Molecular Formular: C18H26N4O
• Molecular Mass: 314.42524
• Monoisotopic Mass: 314.21066147
• SMILES: N1(Cc2c(OCCCn3cncc3)cccc2)CC(N)CCC1
• Canonical SMILES: NC1CCCN(C1)Cc1ccccc1OCCCn1cncc1
• InChI: InChI=1S/C18H26N4O/c19-17-6-3-9-22(14-17)13-16-5-1-2-7-18(16)23-12-4-10-21-11-8-20-15-21/h1-2,5,7-8,11,15,17H,3-4,6,9-10,12-14,19H2
• InChIKey: CSKPCPAUWOWAIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({2-[3-(1H-imidazol-1-yl)propoxy]phenyl}methyl)piperidin-3-amine
• IUPAC Traditional name: 1-({2-[3-(imidazol-1-yl)propoxy]phenyl}methyl)piperidin-3-amine
• Synonyms: 1-{2-[3-(1H-imidazol-1-yl)propoxy]benzyl}piperidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9266694
• LogD (pH = 7.4): -0.8872423
• Log P: 1.3924387
• Molar Refractivity: 93.0308 cm^3
• Polarizability: 36.235004 Å^3
• Polar Surface Area: 56.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.28
• LOG S: -1.58
• Polar Surface Area: 56.31 Å^2
• Rotatable Bonds: 7