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

• ChemBase ID: 473684
• Molecular Formular: C15H19FN4
• Molecular Mass: 274.3365632
• Monoisotopic Mass: 274.15937485
• SMILES: N1(c2ccc(cc2)F)CCN(Cc2ncc[nH]2)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)Cc1ncc[nH]1
• InChI: InChI=1S/C15H19FN4/c16-13-2-4-14(5-3-13)20-9-1-8-19(10-11-20)12-15-17-6-7-18-15/h2-7H,1,8-12H2,(H,17,18)
• InChIKey: BCURZHFTTTZFBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 1.86
• LOG S: -1.78
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 3
• H Acceptors: 2

JChem

• LogD (pH = 5.5): 0.29136643
• LogD (pH = 7.4): 1.6157174
• Log P: 1.8102405
• Molar Refractivity: 78.5129 cm^3
• Polarizability: 29.375795 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.618472
• H Acceptors: 3
• H Donor: 1