1-[(4-fluorophenyl)methyl]-4-(1H-imidazol-2-ylmethyl)-1,4-diazepane

• ChemBase ID: 355477
• Molecular Formular: C16H21FN4
• Molecular Mass: 288.3631432
• Monoisotopic Mass: 288.17502491
• SMILES: n1c([nH]cc1)CN1CCN(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)Cc1[nH]ccn1
• InChI: InChI=1S/C16H21FN4/c17-15-4-2-14(3-5-15)12-20-8-1-9-21(11-10-20)13-16-18-6-7-19-16/h2-7H,1,8-13H2,(H,18,19)
• InChIKey: WVGZBKKKUYMFHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-4-(1H-imidazol-2-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]-4-(1H-imidazol-2-ylmethyl)-1,4-diazepane
• Synonyms: 1-(4-fluorobenzyl)-4-(1H-imidazol-2-ylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618488
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4777277
• LogD (pH = 7.4): 0.7364286
• Log P: 1.6435934
• Molar Refractivity: 82.627 cm^3
• Polarizability: 31.595892 Å^3
• Polar Surface Area: 35.16 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: 1.44
• LOG S: -1.52
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 4