2-{4-[(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase ID: 651882
• Molecular Formular: C21H21N5O
• Molecular Mass: 359.42434
• Monoisotopic Mass: 359.17461032
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)Cc1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C21H21N5O/c1-24-19-7-3-2-5-16(19)13-18(21(24)27)15-25-9-11-26(12-10-25)20-17(14-22)6-4-8-23-20/h2-8,13H,9-12,15H2,1H3
• InChIKey: UCWMYGSQKMIJJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC Traditional name: 2-{4-[(1-methyl-2-oxoquinolin-3-yl)methyl]piperazin-1-yl}pyridine-3-carbonitrile
• Synonyms: 2-{4-[(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperazin-1-yl}nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.6067608
• LogD (pH = 7.4): 2.0638316
• Log P: 2.2558553
• Molar Refractivity: 106.6805 cm^3
• Polarizability: 39.666447 Å^3
• Polar Surface Area: 63.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.15
• LOG S: -3.07
• Polar Surface Area: 65.16 Å^2
• Rotatable Bonds: 3