1-{4-[7-chloro-3-({[2-(4-methoxyphenyl)ethyl]amino}methyl)quinolin-2-yl]piperazin-1-yl}ethan-1-one

• ChemBase ID: 576659
• Molecular Formular: C25H29ClN4O2
• Molecular Mass: 452.97636
• Monoisotopic Mass: 452.19790387
• SMILES: c1(nc2c(cc1CNCCc1ccc(cc1)OC)ccc(c2)Cl)N1CCN(C(=O)C)CC1
• Canonical SMILES: COc1ccc(cc1)CCNCc1cc2ccc(cc2nc1N1CCN(CC1)C(=O)C)Cl
• InChI: InChI=1S/C25H29ClN4O2/c1-18(31)29-11-13-30(14-12-29)25-21(15-20-5-6-22(26)16-24(20)28-25)17-27-10-9-19-3-7-23(32-2)8-4-19/h3-8,15-16,27H,9-14,17H2,1-2H3
• InChIKey: RDJAHGMZOZIYMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[7-chloro-3-({[2-(4-methoxyphenyl)ethyl]amino}methyl)quinolin-2-yl]piperazin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[7-chloro-3-({[2-(4-methoxyphenyl)ethyl]amino}methyl)quinolin-2-yl]piperazin-1-yl}ethanone
• Synonyms: N-{[2-(4-acetyl-1-piperazinyl)-7-chloro-3-quinolinyl]methyl}-2-(4-methoxyphenyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7924289
• LogD (pH = 7.4): 2.0586047
• Log P: 3.9252722
• Molar Refractivity: 128.9263 cm^3
• Polarizability: 50.553375 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.11
• LOG S: -4.69
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 6