4-[2-(4-methoxyphenyl)piperidine-1-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase ID: 388295
• Molecular Formular: C22H22N2O3
• Molecular Mass: 362.42168
• Monoisotopic Mass: 362.16304257
• SMILES: c1(C(=O)N2C(c3ccc(cc3)OC)CCCC2)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: COc1ccc(cc1)C1CCCCN1C(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C22H22N2O3/c1-27-16-11-9-15(10-12-16)20-8-4-5-13-24(20)22(26)18-14-21(25)23-19-7-3-2-6-17(18)19/h2-3,6-7,9-12,14,20H,4-5,8,13H2,1H3,(H,23,25)
• InChIKey: LGAQQLXVLCXOKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.376651
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2055733
• LogD (pH = 7.4): 3.2055736
• Log P: 3.205574
• Molar Refractivity: 105.782 cm^3
• Polarizability: 39.780224 Å^3
• Polar Surface Area: 58.64 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: -4.29
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 3