({2-[4-(3-chlorophenyl)piperazin-1-yl]-7-fluoroquinolin-3-yl}methyl)[(3,4-dimethoxyphenyl)methyl]amine

• ChemBase ID: 452706
• Molecular Formular: C29H30ClFN4O2
• Molecular Mass: 521.0255032
• Monoisotopic Mass: 520.20413212
• SMILES: c1(nc2c(cc1CNCc1cc(c(cc1)OC)OC)ccc(c2)F)N1CCN(c2cc(Cl)ccc2)CC1
• Canonical SMILES: COc1cc(CNCc2cc3ccc(cc3nc2N2CCN(CC2)c2cccc(c2)Cl)F)ccc1OC
• InChI: InChI=1S/C29H30ClFN4O2/c1-36-27-9-6-20(14-28(27)37-2)18-32-19-22-15-21-7-8-24(31)17-26(21)33-29(22)35-12-10-34(11-13-35)25-5-3-4-23(30)16-25/h3-9,14-17,32H,10-13,18-19H2,1-2H3
• InChIKey: SSBNEPKQVAHWOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({2-[4-(3-chlorophenyl)piperazin-1-yl]-7-fluoroquinolin-3-yl}methyl)[(3,4-dimethoxyphenyl)methyl]amine
• IUPAC Traditional name: ({2-[4-(3-chlorophenyl)piperazin-1-yl]-7-fluoroquinolin-3-yl}methyl)[(3,4-dimethoxyphenyl)methyl]amine
• Synonyms: ({2-[4-(3-chlorophenyl)-1-piperazinyl]-7-fluoro-3-quinolinyl}methyl)(3,4-dimethoxybenzyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.5981133
• LogD (pH = 7.4): 5.3142886
• Log P: 6.2858677
• Molar Refractivity: 147.0782 cm^3
• Polarizability: 56.79137 Å^3
• Polar Surface Area: 49.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.75
• LOG S: -6.56
• Polar Surface Area: 49.86 Å^2
• Rotatable Bonds: 6