4-({4-[3-(morpholin-4-yl)propoxy]phenyl}methyl)piperazin-2-one

• ChemBase ID: 687262
• Molecular Formular: C18H27N3O3
• Molecular Mass: 333.42528
• Monoisotopic Mass: 333.20524174
• SMILES: N1(CC(=O)NCC1)Cc1ccc(cc1)OCCCN1CCOCC1
• Canonical SMILES: O=C1NCCN(C1)Cc1ccc(cc1)OCCCN1CCOCC1
• InChI: InChI=1S/C18H27N3O3/c22-18-15-21(8-6-19-18)14-16-2-4-17(5-3-16)24-11-1-7-20-9-12-23-13-10-20/h2-5H,1,6-15H2,(H,19,22)
• InChIKey: WIYYIGKGGWJQRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({4-[3-(morpholin-4-yl)propoxy]phenyl}methyl)piperazin-2-one
• IUPAC Traditional name: 4-({4-[3-(morpholin-4-yl)propoxy]phenyl}methyl)piperazin-2-one
• Synonyms: 4-[4-(3-morpholin-4-ylpropoxy)benzyl]piperazin-2-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.5
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1
• Log P: -0.52

JChem

• Molar Refractivity: 93.8574 cm^3
• Polarizability: 36.597427 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.932167
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.829151
• LogD (pH = 7.4): 0.15968113
• Log P: 0.34026694