1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one

• ChemBase ID: 468014
• Molecular Formular: C20H25FN4O
• Molecular Mass: 356.4371032
• Monoisotopic Mass: 356.20123966
• SMILES: C(=O)(N1CCN(c2ccc(cc2)F)CCC1)CN(Cc1cnccc1)C
• Canonical SMILES: CN(CC(=O)N1CCCN(CC1)c1ccc(cc1)F)Cc1cccnc1
• InChI: InChI=1S/C20H25FN4O/c1-23(15-17-4-2-9-22-14-17)16-20(26)25-11-3-10-24(12-13-25)19-7-5-18(21)6-8-19/h2,4-9,14H,3,10-13,15-16H2,1H3
• InChIKey: OELKXSKKZKEXEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one
• IUPAC Traditional name: 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
• Synonyms: 2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-methyl-2-oxo-N-(3-pyridinylmethyl)ethanamine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.4750542
• LogD (pH = 7.4): 1.6709558
• Log P: 1.7562644
• Molar Refractivity: 101.7744 cm^3
• Polarizability: 38.394592 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 0
• Log P: 2.05
• LOG S: -2.25