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

• ChemBase ID: 787288
• Molecular Formular: C16H21N3O
• Molecular Mass: 271.35744
• Monoisotopic Mass: 271.16846231
• SMILES: n1c(c[nH]c1)CN1CCC(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1C1CCN(CC1)Cc1c[nH]cn1
• InChI: InChI=1S/C16H21N3O/c1-20-16-5-3-2-4-15(16)13-6-8-19(9-7-13)11-14-10-17-12-18-14/h2-5,10,12-13H,6-9,11H2,1H3,(H,17,18)
• InChIKey: BFTHDWCXXBWRHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.908648
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.04630846
• LogD (pH = 7.4): 1.5725499
• Log P: 1.9911624
• Molar Refractivity: 80.2821 cm^3
• Polarizability: 31.026388 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: 1.37
• LOG S: -1.34
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 4