6-methoxy-3-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 613825
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OC)CN1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C22H26N4O2/c1-16-4-3-7-23-21(16)15-26-10-8-25(9-11-26)14-18-12-17-13-19(28-2)5-6-20(17)24-22(18)27/h3-7,12-13H,8-11,14-15H2,1-2H3,(H,24,27)
• InChIKey: PFKRGZBZMYSGEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-3-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 6-methoxy-3-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)-1H-quinolin-2-one
• Synonyms: 6-methoxy-3-({4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}methyl)-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.072655
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.14803429
• LogD (pH = 7.4): 1.8293927
• Log P: 2.2118106
• Molar Refractivity: 112.6258 cm^3
• Polarizability: 42.502327 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.38
• LOG S: -1.84
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 5