(1-{2-[4-phenyl-5-(pyridin-4-yl)-1H-imidazol-1-yl]ethyl}piperidin-2-yl)methanol

• ChemBase ID: 430962
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: n1c(c(n(c1)CCN1C(CO)CCCC1)c1ccncc1)c1ccccc1
• Canonical SMILES: OCC1CCCCN1CCn1cnc(c1c1ccncc1)c1ccccc1
• InChI: InChI=1S/C22H26N4O/c27-16-20-8-4-5-13-25(20)14-15-26-17-24-21(18-6-2-1-3-7-18)22(26)19-9-11-23-12-10-19/h1-3,6-7,9-12,17,20,27H,4-5,8,13-16H2
• InChIKey: OAYIXZVDOCUWOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{2-[4-phenyl-5-(pyridin-4-yl)-1H-imidazol-1-yl]ethyl}piperidin-2-yl)methanol
• IUPAC Traditional name: (1-{2-[4-phenyl-5-(pyridin-4-yl)imidazol-1-yl]ethyl}piperidin-2-yl)methanol
• Synonyms: {1-[2-(4-phenyl-5-pyridin-4-yl-1H-imidazol-1-yl)ethyl]piperidin-2-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1126375
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7945311
• LogD (pH = 7.4): 0.8277599
• Log P: 2.6997573
• Molar Refractivity: 107.6541 cm^3
• Polarizability: 44.305763 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: 2.66
• LOG S: -3.11
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 6