3-({3-[3-(morpholin-4-yl)-3-oxopropyl]piperidin-1-yl}methyl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 658549
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)CN1CC(CCC(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCCN(C1)Cc1cc2ccccc2[nH]c1=O
• InChI: InChI=1S/C22H29N3O3/c26-21(25-10-12-28-13-11-25)8-7-17-4-3-9-24(15-17)16-19-14-18-5-1-2-6-20(18)23-22(19)27/h1-2,5-6,14,17H,3-4,7-13,15-16H2,(H,23,27)
• InChIKey: PLTJHGZABGJXID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({3-[3-(morpholin-4-yl)-3-oxopropyl]piperidin-1-yl}methyl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-({3-[3-(morpholin-4-yl)-3-oxopropyl]piperidin-1-yl}methyl)-1H-quinolin-2-one
• Synonyms: 3-{[3-(3-morpholin-4-yl-3-oxopropyl)piperidin-1-yl]methyl}quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5557375
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4126745
• LogD (pH = 7.4): 0.2865209
• Log P: 1.6268117
• Molar Refractivity: 111.3089 cm^3
• Polarizability: 42.061802 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.31
• LOG S: -3.97
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 5