[3-({1-[(1-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)phenyl]methanol

• ChemBase ID: 556653
• Molecular Formular: C17H23N3O
• Molecular Mass: 285.38402
• Monoisotopic Mass: 285.18411237
• SMILES: c1(n(ccn1)C)CN1CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)Cc1nccn1C
• InChI: InChI=1S/C17H23N3O/c1-19-8-6-18-17(19)12-20-7-5-15(11-20)9-14-3-2-4-16(10-14)13-21/h2-4,6,8,10,15,21H,5,7,9,11-13H2,1H3
• InChIKey: VEBSNVKUAGULII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-({1-[(1-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• IUPAC Traditional name: [3-({1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• Synonyms: [3-({1-[(1-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)phenyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.043491
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.72498477
• LogD (pH = 7.4): 0.945474
• Log P: 1.6748083
• Molar Refractivity: 85.3037 cm^3
• Polarizability: 32.72549 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.4
• LOG S: -1.47
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 5