4-(1H-imidazol-2-yl)-1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}piperidine

• ChemBase ID: 700142
• Molecular Formular: C19H23N5O
• Molecular Mass: 337.41882
• Monoisotopic Mass: 337.19026038
• SMILES: c1(n(c2ccc(cc2)OC)ccn1)CN1CCC(c2ncc[nH]2)CC1
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C19H23N5O/c1-25-17-4-2-16(3-5-17)24-13-10-20-18(24)14-23-11-6-15(7-12-23)19-21-8-9-22-19/h2-5,8-10,13,15H,6-7,11-12,14H2,1H3,(H,21,22)
• InChIKey: LRCJLPNRUTUEBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.589821
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.57226336
• LogD (pH = 7.4): 1.4396399
• Log P: 1.8675991
• Molar Refractivity: 107.531 cm^3
• Polarizability: 38.10815 Å^3
• Polar Surface Area: 58.97 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: 2.3
• LOG S: -2.62
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 5