1-(pyridin-2-ylmethyl)-4-{[2-(trifluoromethoxy)phenyl]methyl}-1,4-diazepane

• ChemBase ID: 517976
• Molecular Formular: C19H22F3N3O
• Molecular Mass: 365.3926896
• Monoisotopic Mass: 365.171497
• SMILES: C(Oc1c(CN2CCN(Cc3ncccc3)CCC2)cccc1)(F)(F)F
• Canonical SMILES: FC(Oc1ccccc1CN1CCCN(CC1)Cc1ccccn1)(F)F
• InChI: InChI=1S/C19H22F3N3O/c20-19(21,22)26-18-8-2-1-6-16(18)14-24-10-5-11-25(13-12-24)15-17-7-3-4-9-23-17/h1-4,6-9H,5,10-15H2
• InChIKey: HMOCAMLTHRJUQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-2-ylmethyl)-4-{[2-(trifluoromethoxy)phenyl]methyl}-1,4-diazepane
• IUPAC Traditional name: 1-(pyridin-2-ylmethyl)-4-{[2-(trifluoromethoxy)phenyl]methyl}-1,4-diazepane
• Synonyms: 1-(pyridin-2-ylmethyl)-4-[2-(trifluoromethoxy)benzyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5723219
• LogD (pH = 7.4): 3.3082573
• Log P: 3.8411062
• Molar Refractivity: 90.52 cm^3
• Polarizability: 35.903965 Å^3
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.61
• LOG S: -1.78
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 6