3-[3-(2-methylphenyl)piperidine-1-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase ID: 731188
• Molecular Formular: C22H22N2O2
• Molecular Mass: 346.42228
• Monoisotopic Mass: 346.16812795
• SMILES: c1(C(=O)N2CC(c3c(C)cccc3)CCC2)c(=O)[nH]c2c(c1)cccc2
• Canonical SMILES: Cc1ccccc1C1CCCN(C1)C(=O)c1cc2ccccc2[nH]c1=O
• InChI: InChI=1S/C22H22N2O2/c1-15-7-2-4-10-18(15)17-9-6-12-24(14-17)22(26)19-13-16-8-3-5-11-20(16)23-21(19)25/h2-5,7-8,10-11,13,17H,6,9,12,14H2,1H3,(H,23,25)
• InChIKey: IIHHISHOIAUGHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2-methylphenyl)piperidine-1-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-[3-(2-methylphenyl)piperidine-1-carbonyl]-1H-quinolin-2-one
• Synonyms: 3-{[3-(2-methylphenyl)-1-piperidinyl]carbonyl}-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.7720175
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.687359
• LogD (pH = 7.4): 3.6873574
• Log P: 3.6873593
• Molar Refractivity: 104.7189 cm^3
• Polarizability: 39.041702 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.38
• LOG S: -4.61
• Polar Surface Area: 53.17 Å^2
• Rotatable Bonds: 2