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

• ChemBase ID: 620466
• Molecular Formular: C19H27FN4
• Molecular Mass: 330.4428832
• Monoisotopic Mass: 330.2219751
• SMILES: c1(n(ccn1)CCC)CN1CCN(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: CCCn1ccnc1CN1CCCN(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H27FN4/c1-2-9-24-12-8-21-19(24)16-23-11-3-10-22(13-14-23)15-17-4-6-18(20)7-5-17/h4-8,12H,2-3,9-11,13-16H2,1H3
• InChIKey: SVTIUTDHDCYOEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.29212043
• LogD (pH = 7.4): 1.8402009
• Log P: 2.7466
• Molar Refractivity: 96.7963 cm^3
• Polarizability: 37.03956 Å^3
• Polar Surface Area: 24.3 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: 2.75
• LOG S: -2.95
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 6