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

• ChemBase ID: 398623
• Molecular Formular: C18H26N4O
• Molecular Mass: 314.42524
• Monoisotopic Mass: 314.21066147
• SMILES: n1cn(cc1)CCCOc1cc(CN2CC(N)CCC2)ccc1
• Canonical SMILES: NC1CCCN(C1)Cc1cccc(c1)OCCCn1cncc1
• InChI: InChI=1S/C18H26N4O/c19-17-5-2-8-22(14-17)13-16-4-1-6-18(12-16)23-11-3-9-21-10-7-20-15-21/h1,4,6-7,10,12,15,17H,2-3,5,8-9,11,13-14,19H2
• InChIKey: DEVMXVIXFZPTNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.1343632
• LogD (pH = 7.4): -0.9171837
• Log P: 1.3924387
• Molar Refractivity: 93.0308 cm^3
• Polarizability: 36.23479 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