1-(4-fluorophenyl)-4-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}piperazine

• ChemBase ID: 521515
• Molecular Formular: C17H23FN4O
• Molecular Mass: 318.3891232
• Monoisotopic Mass: 318.1855896
• SMILES: c1(n(ccn1)CCOC)CN1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: COCCn1ccnc1CN1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C17H23FN4O/c1-23-13-12-22-7-6-19-17(22)14-20-8-10-21(11-9-20)16-4-2-15(18)3-5-16/h2-7H,8-14H2,1H3
• InChIKey: XTWGHRVMLPCZQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1045052
• LogD (pH = 7.4): 1.8897036
• Log P: 1.9269813
• Molar Refractivity: 89.5877 cm^3
• Polarizability: 33.679996 Å^3
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.91
• LOG S: -2.15
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 6