methyl 2-(7-chloro-3-{[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl}-2-oxo-1,2-dihydroquinolin-1-yl)acetate

• ChemBase ID: 528017
• Molecular Formular: C25H28ClN3O3
• Molecular Mass: 453.96112
• Monoisotopic Mass: 453.18191945
• SMILES: n1(c(=O)c(cc2c1cc(cc2)Cl)CN1CCN(c2c(cc(cc2)C)C)CC1)CC(=O)OC
• Canonical SMILES: COC(=O)Cn1c(=O)c(CN2CCN(CC2)c2ccc(cc2C)C)cc2c1cc(Cl)cc2
• InChI: InChI=1S/C25H28ClN3O3/c1-17-4-7-22(18(2)12-17)28-10-8-27(9-11-28)15-20-13-19-5-6-21(26)14-23(19)29(25(20)31)16-24(30)32-3/h4-7,12-14H,8-11,15-16H2,1-3H3
• InChIKey: RRUVXDWWLXDLIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(7-chloro-3-{[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl}-2-oxo-1,2-dihydroquinolin-1-yl)acetate
• IUPAC Traditional name: methyl 2-(7-chloro-3-{[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl}-2-oxoquinolin-1-yl)acetate
• Synonyms: methyl [7-chloro-3-{[4-(2,4-dimethylphenyl)-1-piperazinyl]methyl}-2-oxo-1(2H)-quinolinyl]acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0972617
• LogD (pH = 7.4): 3.8023334
• Log P: 4.277739
• Molar Refractivity: 128.5432 cm^3
• Polarizability: 48.575027 Å^3
• Polar Surface Area: 53.09 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: 4.5
• LOG S: -4.72
• Polar Surface Area: 54.78 Å^2
• Rotatable Bonds: 5