N-cyclohexyl-2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide

• ChemBase ID: 481524
• Molecular Formular: C21H31N3O3
• Molecular Mass: 373.48914
• Monoisotopic Mass: 373.23654187
• SMILES: C(C(=O)N(C1CCCCC1)C)C1N(Cc2cc(OC)ccc2)CCNC1=O
• Canonical SMILES: COc1cccc(c1)CN1CCNC(=O)C1CC(=O)N(C1CCCCC1)C
• InChI: InChI=1S/C21H31N3O3/c1-23(17-8-4-3-5-9-17)20(25)14-19-21(26)22-11-12-24(19)15-16-7-6-10-18(13-16)27-2/h6-7,10,13,17,19H,3-5,8-9,11-12,14-15H2,1-2H3,(H,22,26)
• InChIKey: VHOUXFKFWWZCSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.244293
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0938156
• LogD (pH = 7.4): 1.8219873
• Log P: 1.8467956
• Molar Refractivity: 105.0575 cm^3
• Polarizability: 41.112144 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.23
• LOG S: -1.33
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5