1-(4-{[4-(2-aminoethyl)phenyl]methyl}-1,4-diazepan-1-yl)-2,2,2-trifluoroethan-1-one

• ChemBase ID: 628452
• Molecular Formular: C16H22F3N3O
• Molecular Mass: 329.3605896
• Monoisotopic Mass: 329.171497
• SMILES: C(=O)(C(F)(F)F)N1CCN(Cc2ccc(cc2)CCN)CCC1
• Canonical SMILES: NCCc1ccc(cc1)CN1CCCN(CC1)C(=O)C(F)(F)F
• InChI: InChI=1S/C16H22F3N3O/c17-16(18,19)15(23)22-9-1-8-21(10-11-22)12-14-4-2-13(3-5-14)6-7-20/h2-5H,1,6-12,20H2
• InChIKey: LPEGVNWSGCIIDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[4-(2-aminoethyl)phenyl]methyl}-1,4-diazepan-1-yl)-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-(4-{[4-(2-aminoethyl)phenyl]methyl}-1,4-diazepan-1-yl)-2,2,2-trifluoroethanone
• Synonyms: 2-(4-{[4-(trifluoroacetyl)-1,4-diazepan-1-yl]methyl}phenyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9861827
• LogD (pH = 7.4): -0.8719501
• Log P: 1.5953745
• Molar Refractivity: 84.026 cm^3
• Polarizability: 31.406971 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.25
• LOG S: -3.52
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 5