1-[(4-methyl-1H-imidazol-5-yl)methyl]-3-phenylpiperidine

• ChemBase ID: 614494
• Molecular Formular: C16H21N3
• Molecular Mass: 255.35804
• Monoisotopic Mass: 255.17354769
• SMILES: c1(c(nc[nH]1)C)CN1CC(c2ccccc2)CCC1
• Canonical SMILES: Cc1nc[nH]c1CN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C16H21N3/c1-13-16(18-12-17-13)11-19-9-5-8-15(10-19)14-6-3-2-4-7-14/h2-4,6-7,12,15H,5,8-11H2,1H3,(H,17,18)
• InChIKey: QPXUMIOLEFEINN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methyl-1H-imidazol-5-yl)methyl]-3-phenylpiperidine
• IUPAC Traditional name: 1-[(5-methyl-3H-imidazol-4-yl)methyl]-3-phenylpiperidine
• Synonyms: 1-[(4-methyl-1H-imidazol-5-yl)methyl]-3-phenylpiperidine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.0556755
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.123828
• LogD (pH = 7.4): 0.64846945
• Log P: 2.1966867
• Molar Refractivity: 78.7331 cm^3
• Polarizability: 30.293854 Å^3
• Polar Surface Area: 31.92 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 1
• Log P: 2.33
• LOG S: -2.04
• Polar Surface Area: 31.92 Å^2