3-[2-(piperazin-1-ylmethyl)phenyl]quinoline

• ChemBase ID: 447240
• Molecular Formular: C20H21N3
• Molecular Mass: 303.40084
• Monoisotopic Mass: 303.17354769
• SMILES: c1(c2c(CN3CCNCC3)cccc2)cc2c(nc1)cccc2
• Canonical SMILES: N1CCN(CC1)Cc1ccccc1c1cnc2c(c1)cccc2
• InChI: InChI=1S/C20H21N3/c1-3-7-19(17(6-1)15-23-11-9-21-10-12-23)18-13-16-5-2-4-8-20(16)22-14-18/h1-8,13-14,21H,9-12,15H2
• InChIKey: PLSOCGFJYUEJBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(piperazin-1-ylmethyl)phenyl]quinoline
• IUPAC Traditional name: 3-[2-(piperazin-1-ylmethyl)phenyl]quinoline
• Synonyms: 3-[2-(piperazin-1-ylmethyl)phenyl]quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.14865491
• LogD (pH = 7.4): 1.2189898
• Log P: 3.1835942
• Molar Refractivity: 94.4136 cm^3
• Polarizability: 39.674267 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.87
• LOG S: -2.86
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 3