1-[2-(4-benzoylpiperidin-1-yl)-2-oxoethyl]-1,2,3,4,5,6,7,8-octahydroquinolin-2-one

• ChemBase ID: 333718
• Molecular Formular: C23H28N2O3
• Molecular Mass: 380.48002
• Monoisotopic Mass: 380.20999277
• SMILES: N1(C2=C(CCC1=O)CCCC2)CC(=O)N1CCC(C(=O)c2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)c1ccccc1)CN1C(=O)CCC2=C1CCCC2
• InChI: InChI=1S/C23H28N2O3/c26-21-11-10-17-6-4-5-9-20(17)25(21)16-22(27)24-14-12-19(13-15-24)23(28)18-7-2-1-3-8-18/h1-3,7-8,19H,4-6,9-16H2
• InChIKey: HDCLTWMIVZSEPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-benzoylpiperidin-1-yl)-2-oxoethyl]-1,2,3,4,5,6,7,8-octahydroquinolin-2-one
• IUPAC Traditional name: 1-[2-(4-benzoylpiperidin-1-yl)-2-oxoethyl]-3,4,5,6,7,8-hexahydroquinolin-2-one
• Synonyms: 1-[2-(4-benzoyl-1-piperidinyl)-2-oxoethyl]-3,4,5,6,7,8-hexahydro-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.275303
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8654228
• LogD (pH = 7.4): 1.8654228
• Log P: 1.8654228
• Molar Refractivity: 109.1718 cm^3
• Polarizability: 41.67687 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.71
• LOG S: -4.29
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 4