3-[2-(3-methoxyphenyl)ethyl]-1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidine

• ChemBase ID: 372777
• Molecular Formular: C19H27N3O
• Molecular Mass: 313.43718
• Monoisotopic Mass: 313.2154125
• SMILES: n1c(c[nH]c1C)CN1CC(CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C19H27N3O/c1-15-20-12-18(21-15)14-22-10-4-6-17(13-22)9-8-16-5-3-7-19(11-16)23-2/h3,5,7,11-12,17H,4,6,8-10,13-14H2,1-2H3,(H,20,21)
• InChIKey: BPBUTLFAKZAVMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.442615
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4875333
• LogD (pH = 7.4): 2.1385462
• Log P: 3.0813181
• Molar Refractivity: 93.8478 cm^3
• Polarizability: 36.480762 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.65
• LOG S: -3.83
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 5