N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methyl-2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase ID: 519839
• Molecular Formular: C21H31N3O3
• Molecular Mass: 373.48914
• Monoisotopic Mass: 373.23654187
• SMILES: C(C1N(Cc2c(C)cccc2)CCNC1=O)C(=O)N(CC1(CO)CCC1)C
• Canonical SMILES: OCC1(CCC1)CN(C(=O)CC1C(=O)NCCN1Cc1ccccc1C)C
• InChI: InChI=1S/C21H31N3O3/c1-16-6-3-4-7-17(16)13-24-11-10-22-20(27)18(24)12-19(26)23(2)14-21(15-25)8-5-9-21/h3-4,6-7,18,25H,5,8-15H2,1-2H3,(H,22,27)
• InChIKey: KENHQACVRBCXNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methyl-2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC Traditional name: N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methyl-2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methyl-2-[1-(2-methylbenzyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.302693
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.34783798
• LogD (pH = 7.4): 0.92778015
• Log P: 1.0409932
• Molar Refractivity: 105.3371 cm^3
• Polarizability: 40.980362 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.0
• LOG S: -3.23
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 7