1-(pyridin-3-ylmethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one

• ChemBase ID: 530989
• Molecular Formular: C19H20F3N3O
• Molecular Mass: 363.3768096
• Monoisotopic Mass: 363.15584694
• SMILES: N1(C(=O)CCN(Cc2cnccc2)CC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C1CCN(CCN1Cc1cccc(c1)C(F)(F)F)Cc1cccnc1
• InChI: InChI=1S/C19H20F3N3O/c20-19(21,22)17-5-1-3-15(11-17)14-25-10-9-24(8-6-18(25)26)13-16-4-2-7-23-12-16/h1-5,7,11-12H,6,8-10,13-14H2
• InChIKey: VJSWUDHOEWUMIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-3-ylmethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC Traditional name: 1-(pyridin-3-ylmethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• Synonyms: 1-(3-pyridinylmethyl)-4-[3-(trifluoromethyl)benzyl]-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8284061
• LogD (pH = 7.4): 2.2890582
• Log P: 2.4831724
• Molar Refractivity: 93.4607 cm^3
• Polarizability: 34.922394 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.85
• LOG S: -2.04
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4