1-(1H-imidazol-4-ylmethyl)-4-(4-methoxyphenoxy)piperidine

• ChemBase ID: 865484
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: n1c(c[nH]c1)CN1CCC(Oc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)Cc1c[nH]cn1
• InChI: InChI=1S/C16H21N3O2/c1-20-14-2-4-15(5-3-14)21-16-6-8-19(9-7-16)11-13-10-17-12-18-13/h2-5,10,12,16H,6-9,11H2,1H3,(H,17,18)
• InChIKey: ZVNITGWMKKOIQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-imidazol-4-ylmethyl)-4-(4-methoxyphenoxy)piperidine
• IUPAC Traditional name: 1-(1H-imidazol-4-ylmethyl)-4-(4-methoxyphenoxy)piperidine
• Synonyms: 1-(1H-imidazol-4-ylmethyl)-4-(4-methoxyphenoxy)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.908646
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.20073609
• LogD (pH = 7.4): 1.1491562
• Log P: 1.3721844
• Molar Refractivity: 81.4807 cm^3
• Polarizability: 31.77347 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.53
• LOG S: -1.59
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 5