1-[(3-fluorophenyl)methyl]-6-methyl-3-{[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase ID: 694466
• Molecular Formular: C28H29FN4O
• Molecular Mass: 456.5544632
• Monoisotopic Mass: 456.23253979
• SMILES: n1(c(=O)c(cc2c1ccc(c2)C)CN1CCN(Cc2ncccc2)CC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)Cn1c(=O)c(CN2CCN(CC2)Cc2ccccn2)cc2c1ccc(c2)C
• InChI: InChI=1S/C28H29FN4O/c1-21-8-9-27-23(15-21)17-24(28(34)33(27)18-22-5-4-6-25(29)16-22)19-31-11-13-32(14-12-31)20-26-7-2-3-10-30-26/h2-10,15-17H,11-14,18-20H2,1H3
• InChIKey: WEDISCVRPIUYSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-fluorophenyl)methyl]-6-methyl-3-{[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 1-[(3-fluorophenyl)methyl]-6-methyl-3-{[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl}quinolin-2-one
• Synonyms: 1-(3-fluorobenzyl)-6-methyl-3-{[4-(2-pyridinylmethyl)-1-piperazinyl]methyl}-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.010721
• LogD (pH = 7.4): 3.6921258
• Log P: 4.100723
• Molar Refractivity: 134.1075 cm^3
• Polarizability: 51.06831 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: 4.04
• LOG S: -3.62
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6