3-(2-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-oxoethyl)-4-methylpiperazin-2-one

• ChemBase ID: 517452
• Molecular Formular: C19H27FN4O2
• Molecular Mass: 362.4416832
• Monoisotopic Mass: 362.21180434
• SMILES: C(C(=O)N1CCN(Cc2c(F)cccc2)CCC1)C1C(=O)NCCN1C
• Canonical SMILES: CN1CCNC(=O)C1CC(=O)N1CCCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C19H27FN4O2/c1-22-10-7-21-19(26)17(22)13-18(25)24-9-4-8-23(11-12-24)14-15-5-2-3-6-16(15)20/h2-3,5-6,17H,4,7-14H2,1H3,(H,21,26)
• InChIKey: FLWRRFPFLLMIHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-oxoethyl)-4-methylpiperazin-2-one
• IUPAC Traditional name: 3-(2-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-oxoethyl)-4-methylpiperazin-2-one
• Synonyms: 3-{2-[4-(2-fluorobenzyl)-1,4-diazepan-1-yl]-2-oxoethyl}-4-methyl-2-piperazinone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 1.86
• LOG S: 0.26

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.24015
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4278648
• LogD (pH = 7.4): 0.0024939845
• Log P: 0.2549775
• Molar Refractivity: 98.712 cm^3
• Polarizability: 37.956135 Å^3
• Polar Surface Area: 55.89 Å^2