1-[(3-methoxyphenyl)methyl]-4-[2-(morpholin-3-yl)acetyl]piperazin-2-one

• ChemBase ID: 328791
• Molecular Formular: C18H25N3O4
• Molecular Mass: 347.4088
• Monoisotopic Mass: 347.1845063
• SMILES: N1(C(=O)CC2NCCOC2)CC(=O)N(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)CC1NCCOC1
• InChI: InChI=1S/C18H25N3O4/c1-24-16-4-2-3-14(9-16)11-20-6-7-21(12-18(20)23)17(22)10-15-13-25-8-5-19-15/h2-4,9,15,19H,5-8,10-13H2,1H3
• InChIKey: OIPLPPUSZXPGNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methoxyphenyl)methyl]-4-[2-(morpholin-3-yl)acetyl]piperazin-2-one
• IUPAC Traditional name: 1-[(3-methoxyphenyl)methyl]-4-[2-(morpholin-3-yl)acetyl]piperazin-2-one
• Synonyms: 1-(3-methoxybenzyl)-4-(3-morpholinylacetyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.416912
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.771157
• LogD (pH = 7.4): -1.054645
• Log P: -0.48253655
• Molar Refractivity: 92.6447 cm^3
• Polarizability: 36.307476 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.77
• LOG S: -2.39
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5