4-{2-[2-(1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}-6-methyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 747639
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1(C(=O)N2C(CCn3cncc3)CCCC2)c2c([nH]c(=O)c1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)N1CCCCC1CCn1cncc1
• InChI: InChI=1S/C21H24N4O2/c1-15-5-6-19-17(12-15)18(13-20(26)23-19)21(27)25-9-3-2-4-16(25)7-10-24-11-8-22-14-24/h5-6,8,11-14,16H,2-4,7,9-10H2,1H3,(H,23,26)
• InChIKey: IGTXDAGAQSSBFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[2-(1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}-6-methyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 4-{2-[2-(imidazol-1-yl)ethyl]piperidine-1-carbonyl}-6-methyl-1H-quinolin-2-one
• Synonyms: 4-({2-[2-(1H-imidazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-6-methyl-2(1H)-quinolinone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.65
• LOG S: -3.27
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1

JChem

• Molar Refractivity: 106.5533 cm^3
• Polarizability: 39.529644 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.629159
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5862519
• LogD (pH = 7.4): 2.050425
• Log P: 2.1190803