1-(1H-imidazol-2-ylmethyl)-4-(3-methylphenoxy)piperidine

• ChemBase ID: 739380
• Molecular Formular: C16H21N3O
• Molecular Mass: 271.35744
• Monoisotopic Mass: 271.16846231
• SMILES: n1c([nH]cc1)CN1CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)Cc1ncc[nH]1
• InChI: InChI=1S/C16H21N3O/c1-13-3-2-4-15(11-13)20-14-5-9-19(10-6-14)12-16-17-7-8-18-16/h2-4,7-8,11,14H,5-6,9-10,12H2,1H3,(H,17,18)
• InChIKey: OWOFJAMWJKYVSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-imidazol-2-ylmethyl)-4-(3-methylphenoxy)piperidine
• IUPAC Traditional name: 1-(1H-imidazol-2-ylmethyl)-4-(3-methylphenoxy)piperidine
• Synonyms: 1-(1H-imidazol-2-ylmethyl)-4-(3-methylphenoxy)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618489
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.83405936
• LogD (pH = 7.4): 1.9332894
• Log P: 2.0349717
• Molar Refractivity: 79.9079 cm^3
• Polarizability: 31.028135 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.52
• LOG S: -2.32
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 4