4-[(3,5-dimethoxyphenyl)methyl]-3-[2-(morpholin-4-yl)-2-oxoethyl]piperazin-2-one

• ChemBase ID: 523121
• Molecular Formular: C19H27N3O5
• Molecular Mass: 377.43478
• Monoisotopic Mass: 377.19507098
• SMILES: C(C1N(Cc2cc(cc(c2)OC)OC)CCNC1=O)C(=O)N1CCOCC1
• Canonical SMILES: COc1cc(CN2CCNC(=O)C2CC(=O)N2CCOCC2)cc(c1)OC
• InChI: InChI=1S/C19H27N3O5/c1-25-15-9-14(10-16(11-15)26-2)13-22-4-3-20-19(24)17(22)12-18(23)21-5-7-27-8-6-21/h9-11,17H,3-8,12-13H2,1-2H3,(H,20,24)
• InChIKey: YKFRQRLYJRRTTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3,5-dimethoxyphenyl)methyl]-3-[2-(morpholin-4-yl)-2-oxoethyl]piperazin-2-one
• IUPAC Traditional name: 4-[(3,5-dimethoxyphenyl)methyl]-3-[2-(morpholin-4-yl)-2-oxoethyl]piperazin-2-one
• Synonyms: 4-(3,5-dimethoxybenzyl)-3-[2-(4-morpholinyl)-2-oxoethyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 99.581 cm^3
• Polarizability: 38.846832 Å^3
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.8687725
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.8358092
• LogD (pH = 7.4): -0.34060252
• Log P: -0.32864672

供应商提供(Chembridge)

• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 1
• Log P: 1.38
• LOG S: 0.17