N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}piperidin-3-amine

• ChemBase ID: 343070
• Molecular Formular: C13H24N4
• Molecular Mass: 236.35646
• Monoisotopic Mass: 236.20009679
• SMILES: n1(c(cnc1)CNC1CNCCC1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNC1CCCNC1)C
• InChI: InChI=1S/C13H24N4/c1-11(2)9-17-10-15-7-13(17)8-16-12-4-3-5-14-6-12/h7,10-12,14,16H,3-6,8-9H2,1-2H3
• InChIKey: YCKHGMDQXHGUCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}piperidin-3-amine
• IUPAC Traditional name: N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}piperidin-3-amine
• Synonyms: N-[(1-isobutyl-1H-imidazol-5-yl)methyl]piperidin-3-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.64
• LOG S: -0.46
• Polar Surface Area: 41.88 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 2
• LogD (pH = 5.5): -2.9429274
• LogD (pH = 7.4): -1.2273196
• Log P: 0.9022661
• Molar Refractivity: 70.7148 cm^3
• Polarizability: 27.804735 Å^3
• Polar Surface Area: 41.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3