(1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-3-(3-phenylpropyl)piperidin-3-yl)methanol

• ChemBase ID: 746423
• Molecular Formular: C26H33N3O2
• Molecular Mass: 419.55912
• Monoisotopic Mass: 419.25727731
• SMILES: c1(n(c2ccc(cc2)OC)ccn1)CN1CC(CO)(CCCc2ccccc2)CCC1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCCN(C1)Cc1nccn1c1ccc(cc1)OC
• InChI: InChI=1S/C26H33N3O2/c1-31-24-12-10-23(11-13-24)29-18-16-27-25(29)19-28-17-6-15-26(20-28,21-30)14-5-9-22-7-3-2-4-8-22/h2-4,7-8,10-13,16,18,30H,5-6,9,14-15,17,19-21H2,1H3
• InChIKey: SERAQPMJCDEBIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-3-(3-phenylpropyl)piperidin-3-yl)methanol
• IUPAC Traditional name: (1-{[1-(4-methoxyphenyl)imidazol-2-yl]methyl}-3-(3-phenylpropyl)piperidin-3-yl)methanol
• Synonyms: [1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-3-(3-phenylpropyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.071242
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.491458
• LogD (pH = 7.4): 4.055078
• Log P: 4.3733807
• Molar Refractivity: 135.0237 cm^3
• Polarizability: 49.31176 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.47
• LOG S: -3.87
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 8