(1-{3-[2-(pyridin-3-yl)-1H-imidazol-1-yl]propyl}piperidin-2-yl)methanol

• ChemBase ID: 394116
• Molecular Formular: C17H24N4O
• Molecular Mass: 300.39866
• Monoisotopic Mass: 300.19501141
• SMILES: c1(n(ccn1)CCCN1C(CO)CCCC1)c1cnccc1
• Canonical SMILES: OCC1CCCCN1CCCn1ccnc1c1cccnc1
• InChI: InChI=1S/C17H24N4O/c22-14-16-6-1-2-9-20(16)10-4-11-21-12-8-19-17(21)15-5-3-7-18-13-15/h3,5,7-8,12-13,16,22H,1-2,4,6,9-11,14H2
• InChIKey: DXFOESSPRWLCGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{3-[2-(pyridin-3-yl)-1H-imidazol-1-yl]propyl}piperidin-2-yl)methanol
• IUPAC Traditional name: (1-{3-[2-(pyridin-3-yl)imidazol-1-yl]propyl}piperidin-2-yl)methanol
• Synonyms: {1-[3-(2-pyridin-3-yl-1H-imidazol-1-yl)propyl]piperidin-2-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.112756
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5886915
• LogD (pH = 7.4): -1.0616635
• Log P: 1.1841851
• Molar Refractivity: 97.8432 cm^3
• Polarizability: 34.42876 Å^3
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.74
• LOG S: -1.87
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 6