2-(2-methoxyphenyl)-1-[2-(morpholine-4-carbonyl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 679841
• Molecular Formular: C18H25N3O4
• Molecular Mass: 347.4088
• Monoisotopic Mass: 347.1845063
• SMILES: N1(C(C(=O)N2CCOCC2)CNCC1)C(=O)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CC(=O)N1CCNCC1C(=O)N1CCOCC1
• InChI: InChI=1S/C18H25N3O4/c1-24-16-5-3-2-4-14(16)12-17(22)21-7-6-19-13-15(21)18(23)20-8-10-25-11-9-20/h2-5,15,19H,6-13H2,1H3
• InChIKey: UDIQGHCCMMRVKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyphenyl)-1-[2-(morpholine-4-carbonyl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(2-methoxyphenyl)-1-[2-(morpholine-4-carbonyl)piperazin-1-yl]ethanone
• Synonyms: 4-({1-[(2-methoxyphenyl)acetyl]-2-piperazinyl}carbonyl)morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.808022
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9028146
• LogD (pH = 7.4): -0.49690464
• Log P: -0.33034733
• Molar Refractivity: 92.7198 cm^3
• Polarizability: 36.308582 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.58
• LOG S: -2.23
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4