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

• ChemBase ID: 517947
• Molecular Formular: C18H27N3O4
• Molecular Mass: 349.42468
• Monoisotopic Mass: 349.20015636
• SMILES: c1(c(c(OC)ccc1)OCCN1CCOCC1)CN1CC(=O)NCC1
• Canonical SMILES: COc1cccc(c1OCCN1CCOCC1)CN1CCNC(=O)C1
• InChI: InChI=1S/C18H27N3O4/c1-23-16-4-2-3-15(13-21-6-5-19-17(22)14-21)18(16)25-12-9-20-7-10-24-11-8-20/h2-4H,5-14H2,1H3,(H,19,22)
• InChIKey: NQWBFKKSANUEPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.907659
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.84895575
• LogD (pH = 7.4): 0.09237002
• Log P: 0.12263594
• Molar Refractivity: 95.4552 cm^3
• Polarizability: 37.288605 Å^3
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.31
• LOG S: -2.87
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 7