4-(2-methylpyridin-4-yl)-N-[2-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide

• ChemBase ID: 851944
• Molecular Formular: C19H21F3N4O
• Molecular Mass: 378.3914496
• Monoisotopic Mass: 378.16674597
• SMILES: C(=O)(Nc1c(C(F)(F)F)cccc1)N1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H21F3N4O/c1-14-13-15(7-8-23-14)25-9-4-10-26(12-11-25)18(27)24-17-6-3-2-5-16(17)19(20,21)22/h2-3,5-8,13H,4,9-12H2,1H3,(H,24,27)
• InChIKey: RJJOKANKUUGOEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methylpyridin-4-yl)-N-[2-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: 4-(2-methylpyridin-4-yl)-N-[2-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
• Synonyms: 4-(2-methylpyridin-4-yl)-N-[2-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.148445
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4665719
• LogD (pH = 7.4): 1.6615133
• Log P: 2.9145086
• Molar Refractivity: 99.2134 cm^3
• Polarizability: 35.640526 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.22
• LOG S: -4.71
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 3