4-[3-(phenoxymethyl)piperidine-1-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase ID: 384789
• Molecular Formular: C22H22N2O3
• Molecular Mass: 362.42168
• Monoisotopic Mass: 362.16304257
• SMILES: c1(C(=O)N2CC(COc3ccccc3)CCC2)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)N1CCCC(C1)COc1ccccc1
• InChI: InChI=1S/C22H22N2O3/c25-21-13-19(18-10-4-5-11-20(18)23-21)22(26)24-12-6-7-16(14-24)15-27-17-8-2-1-3-9-17/h1-5,8-11,13,16H,6-7,12,14-15H2,(H,23,25)
• InChIKey: MBOHTOPWDQUHFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(phenoxymethyl)piperidine-1-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 4-[3-(phenoxymethyl)piperidine-1-carbonyl]-1H-quinolin-2-one
• Synonyms: 4-{[3-(phenoxymethyl)-1-piperidinyl]carbonyl}-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.376888
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8830068
• LogD (pH = 7.4): 2.8830073
• Log P: 2.8830078
• Molar Refractivity: 105.5974 cm^3
• Polarizability: 39.785526 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.9
• LOG S: -4.32
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 4