N-methyl-N-[(3-methyloxetan-3-yl)methyl]-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide

• ChemBase ID: 556418
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: C(C1C(=O)NCCN1CCc1ccccc1)C(=O)N(CC1(COC1)C)C
• Canonical SMILES: CN(C(=O)CC1N(CCc2ccccc2)CCNC1=O)CC1(C)COC1
• InChI: InChI=1S/C20H29N3O3/c1-20(14-26-15-20)13-22(2)18(24)12-17-19(25)21-9-11-23(17)10-8-16-6-4-3-5-7-16/h3-7,17H,8-15H2,1-2H3,(H,21,25)
• InChIKey: OPDXGMDNOQSLNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(3-methyloxetan-3-yl)methyl]-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide
• IUPAC Traditional name: N-methyl-N-[(3-methyloxetan-3-yl)methyl]-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide
• Synonyms: N-methyl-N-[(3-methyl-3-oxetanyl)methyl]-2-[3-oxo-1-(2-phenylethyl)-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3706455
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.707732
• LogD (pH = 7.4): 0.5943499
• Log P: 0.7163227
• Molar Refractivity: 100.5167 cm^3
• Polarizability: 39.215546 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.28
• LOG S: -2.89
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7