{4-benzyl-1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}methanol

• ChemBase ID: 329442
• Molecular Formular: C19H27N3O
• Molecular Mass: 313.43718
• Monoisotopic Mass: 313.2154125
• SMILES: c1(n(ccn1)CC)CN1CCC(Cc2ccccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1nccn1CC)Cc1ccccc1
• InChI: InChI=1S/C19H27N3O/c1-2-22-13-10-20-18(22)15-21-11-8-19(16-23,9-12-21)14-17-6-4-3-5-7-17/h3-7,10,13,23H,2,8-9,11-12,14-16H2,1H3
• InChIKey: UYFLOGPIRRRTMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-benzyl-1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}methanol
• IUPAC Traditional name: {4-benzyl-1-[(1-ethylimidazol-2-yl)methyl]piperidin-4-yl}methanol
• Synonyms: {4-benzyl-1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.094955
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.39631054
• LogD (pH = 7.4): 1.8884909
• Log P: 2.184857
• Molar Refractivity: 94.1642 cm^3
• Polarizability: 36.42031 Å^3
• Polar Surface Area: 41.29 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: 2.01
• LOG S: -2.74
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 5