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

• ChemBase ID: 859324
• Molecular Formular: C16H21N3O
• Molecular Mass: 271.35744
• Monoisotopic Mass: 271.16846231
• SMILES: N1(C(c2cc(OC)ccc2)CCCC1)Cc1nc[nH]c1
• Canonical SMILES: COc1cccc(c1)C1CCCCN1Cc1c[nH]cn1
• InChI: InChI=1S/C16H21N3O/c1-20-15-6-4-5-13(9-15)16-7-2-3-8-19(16)11-14-10-17-12-18-14/h4-6,9-10,12,16H,2-3,7-8,11H2,1H3,(H,17,18)
• InChIKey: KCCNYYXHOUYPEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.908364
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.541091
• LogD (pH = 7.4): 2.0142398
• Log P: 2.3545794
• Molar Refractivity: 79.9213 cm^3
• Polarizability: 31.100555 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: 1.72
• LOG S: -1.64
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 4