1-(1H-imidazol-2-ylmethyl)-3-(3-methylphenyl)piperidine

• ChemBase ID: 751867
• Molecular Formular: C16H21N3
• Molecular Mass: 255.35804
• Monoisotopic Mass: 255.17354769
• SMILES: n1c([nH]cc1)CN1CC(c2cc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)C1CCCN(C1)Cc1ncc[nH]1
• InChI: InChI=1S/C16H21N3/c1-13-4-2-5-14(10-13)15-6-3-9-19(11-15)12-16-17-7-8-18-16/h2,4-5,7-8,10,15H,3,6,9,11-12H2,1H3,(H,17,18)
• InChIKey: UEIRYOPILXFYNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618488
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5467797
• LogD (pH = 7.4): 2.1524494
• Log P: 2.7319033
• Molar Refractivity: 78.6323 cm^3
• Polarizability: 30.293322 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.87
• LOG S: -2.51
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3