1-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-[methyl(pyridin-2-ylmethyl)amino]ethan-1-one

• ChemBase ID: 573678
• Molecular Formular: C21H27FN4O
• Molecular Mass: 370.4636832
• Monoisotopic Mass: 370.21688972
• SMILES: C(=O)(N1CCN(Cc2c(F)cccc2)CCC1)CN(Cc1ncccc1)C
• Canonical SMILES: CN(CC(=O)N1CCCN(CC1)Cc1ccccc1F)Cc1ccccn1
• InChI: InChI=1S/C21H27FN4O/c1-24(16-19-8-4-5-10-23-19)17-21(27)26-12-6-11-25(13-14-26)15-18-7-2-3-9-20(18)22/h2-5,7-10H,6,11-17H2,1H3
• InChIKey: CQTRROKZGCXQIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-[methyl(pyridin-2-ylmethyl)amino]ethan-1-one
• IUPAC Traditional name: 1-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-[methyl(pyridin-2-ylmethyl)amino]ethanone
• Synonyms: 2-[4-(2-fluorobenzyl)-1,4-diazepan-1-yl]-N-methyl-2-oxo-N-(2-pyridinylmethyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.37200946
• LogD (pH = 7.4): 1.4629312
• Log P: 1.6710893
• Molar Refractivity: 105.3663 cm^3
• Polarizability: 40.61597 Å^3
• Polar Surface Area: 39.68 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: 2.12
• LOG S: -2.41
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 6