N-cycloheptyl-2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase ID: 344883
• Molecular Formular: C22H33N3O3
• Molecular Mass: 387.51572
• Monoisotopic Mass: 387.25219193
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCCCCC1)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)NC1CCCCCC1
• InChI: InChI=1S/C22H33N3O3/c1-2-28-20-12-8-7-9-17(20)16-25-14-13-23-22(27)19(25)15-21(26)24-18-10-5-3-4-6-11-18/h7-9,12,18-19H,2-6,10-11,13-16H2,1H3,(H,23,27)(H,24,26)
• InChIKey: PTUYWAAUBYDLGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cycloheptyl-2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC Traditional name: N-cycloheptyl-2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N-cycloheptyl-2-[1-(2-ethoxybenzyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.259496
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8662522
• LogD (pH = 7.4): 2.41041
• Log P: 2.4244962
• Molar Refractivity: 109.5104 cm^3
• Polarizability: 42.952602 Å^3
• Polar Surface Area: 70.67 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: 3.94
• LOG S: -1.76
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5