2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-[2-(4-ethoxyphenyl)propan-2-yl]acetamide

• ChemBase ID: 698188
• Molecular Formular: C22H33N3O3
• Molecular Mass: 387.51572
• Monoisotopic Mass: 387.25219193
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(c1ccc(cc1)OCC)(C)C)C1CCCC1
• Canonical SMILES: CCOc1ccc(cc1)C(NC(=O)CC1C(=O)NCCN1C1CCCC1)(C)C
• InChI: InChI=1S/C22H33N3O3/c1-4-28-18-11-9-16(10-12-18)22(2,3)24-20(26)15-19-21(27)23-13-14-25(19)17-7-5-6-8-17/h9-12,17,19H,4-8,13-15H2,1-3H3,(H,23,27)(H,24,26)
• InChIKey: BOHCXIGIXNMRQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-[2-(4-ethoxyphenyl)propan-2-yl]acetamide
• IUPAC Traditional name: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-[2-(4-ethoxyphenyl)propan-2-yl]acetamide
• Synonyms: 2-(1-cyclopentyl-3-oxo-2-piperazinyl)-N-[1-(4-ethoxyphenyl)-1-methylethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.011979
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.37821293
• LogD (pH = 7.4): 1.9520332
• Log P: 2.2325103
• Molar Refractivity: 109.3654 cm^3
• Polarizability: 42.951458 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: 2.11
• LOG S: -3.83
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7