3-[(4-{furo[3,2-c]pyridin-4-yl}piperazin-1-yl)methyl]-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 683885
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN1CCN(c2c3c(occ3)ccn2)CC1
• Canonical SMILES: O=c1c(CN2CCN(CC2)c2nccc3c2cco3)cc2c(n1C)cccc2
• InChI: InChI=1S/C22H22N4O2/c1-24-19-5-3-2-4-16(19)14-17(22(24)27)15-25-9-11-26(12-10-25)21-18-7-13-28-20(18)6-8-23-21/h2-8,13-14H,9-12,15H2,1H3
• InChIKey: FITMQMGDIYTFMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-{furo[3,2-c]pyridin-4-yl}piperazin-1-yl)methyl]-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-[(4-{furo[3,2-c]pyridin-4-yl}piperazin-1-yl)methyl]-1-methylquinolin-2-one
• Synonyms: 3-[(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)methyl]-1-methylquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.46396303
• LogD (pH = 7.4): 2.1564603
• Log P: 2.5588825
• Molar Refractivity: 109.8 cm^3
• Polarizability: 42.22323 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.08
• LOG S: -3.71
• Polar Surface Area: 54.51 Å^2
• Rotatable Bonds: 3