(1-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-3-propylpiperidin-3-yl)methanol

• ChemBase ID: 755054
• Molecular Formular: C17H31N3O
• Molecular Mass: 293.44754
• Monoisotopic Mass: 293.24671263
• SMILES: n1(c(CN2CC(CO)(CCC2)CCC)cnc1)CC(C)C
• Canonical SMILES: CCCC1(CO)CCCN(C1)Cc1cncn1CC(C)C
• InChI: InChI=1S/C17H31N3O/c1-4-6-17(13-21)7-5-8-19(12-17)11-16-9-18-14-20(16)10-15(2)3/h9,14-15,21H,4-8,10-13H2,1-3H3
• InChIKey: VSZJFYORHKCJFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.071272
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.012400078
• LogD (pH = 7.4): 1.6269597
• Log P: 2.385859
• Molar Refractivity: 88.0623 cm^3
• Polarizability: 34.26048 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: 2.13
• LOG S: -2.15
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 7