1-[(2-methyl-1H-imidazol-4-yl)methyl]-3-phenylpiperidine

• ChemBase ID: 558149
• Molecular Formular: C16H21N3
• Molecular Mass: 255.35804
• Monoisotopic Mass: 255.17354769
• SMILES: n1c(c[nH]c1C)CN1CC(c2ccccc2)CCC1
• Canonical SMILES: Cc1[nH]cc(n1)CN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C16H21N3/c1-13-17-10-16(18-13)12-19-9-5-8-15(11-19)14-6-3-2-4-7-14/h2-4,6-7,10,15H,5,8-9,11-12H2,1H3,(H,17,18)
• InChIKey: QKWWQGQPBFUCCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-methyl-1H-imidazol-4-yl)methyl]-3-phenylpiperidine
• IUPAC Traditional name: 1-[(2-methyl-1H-imidazol-4-yl)methyl]-3-phenylpiperidine
• Synonyms: 1-[(2-methyl-1H-imidazol-4-yl)methyl]-3-phenylpiperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.442614
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.39714834
• LogD (pH = 7.4): 1.2481594
• Log P: 2.349852
• Molar Refractivity: 78.1826 cm^3
• Polarizability: 30.292286 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: 1.66
• LOG S: -1.47
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3