1-(pyridin-4-ylmethyl)-4-[(2,3,4-trifluorophenyl)methyl]-1,4-diazepane

• ChemBase ID: 833185
• Molecular Formular: C18H20F3N3
• Molecular Mass: 335.3667096
• Monoisotopic Mass: 335.16093232
• SMILES: c1(c(c(CN2CCN(Cc3ccncc3)CCC2)ccc1F)F)F
• Canonical SMILES: Fc1ccc(c(c1F)F)CN1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C18H20F3N3/c19-16-3-2-15(17(20)18(16)21)13-24-9-1-8-23(10-11-24)12-14-4-6-22-7-5-14/h2-7H,1,8-13H2
• InChIKey: GLHXOMKKVQIMIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-4-ylmethyl)-4-[(2,3,4-trifluorophenyl)methyl]-1,4-diazepane
• IUPAC Traditional name: 1-(pyridin-4-ylmethyl)-4-[(2,3,4-trifluorophenyl)methyl]-1,4-diazepane
• Synonyms: 1-(4-pyridinylmethyl)-4-(2,3,4-trifluorobenzyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.0054068402
• LogD (pH = 7.4): 1.7683734
• Log P: 2.7566285
• Molar Refractivity: 88.6211 cm^3
• Polarizability: 33.243336 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.67
• LOG S: -0.76
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 4