N-[(1-hydroxycyclohexyl)methyl]-2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase ID: 685194
• Molecular Formular: C21H31N3O4
• Molecular Mass: 389.48854
• Monoisotopic Mass: 389.23145649
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1(O)CCCCC1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CCNC(=O)C1CC(=O)NCC1(O)CCCCC1
• InChI: InChI=1S/C21H31N3O4/c1-28-18-8-4-3-7-16(18)14-24-12-11-22-20(26)17(24)13-19(25)23-15-21(27)9-5-2-6-10-21/h3-4,7-8,17,27H,2,5-6,9-15H2,1H3,(H,22,26)(H,23,25)
• InChIKey: QWCUBLCWRMRTLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-hydroxycyclohexyl)methyl]-2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC Traditional name: N-[(1-hydroxycyclohexyl)methyl]-2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N-[(1-hydroxycyclohexyl)methyl]-2-[1-(2-methoxybenzyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.896748
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.20462978
• LogD (pH = 7.4): 0.8380934
• Log P: 0.85678613
• Molar Refractivity: 106.3427 cm^3
• Polarizability: 41.745697 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.51
• LOG S: -1.26
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 6