N-cyclopropyl-2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase ID: 367930
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CC1)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)NC1CC1
• InChI: InChI=1S/C18H25N3O3/c1-2-24-15-7-3-13(4-8-15)12-21-10-9-19-18(23)16(21)11-17(22)20-14-5-6-14/h3-4,7-8,14,16H,2,5-6,9-12H2,1H3,(H,19,23)(H,20,22)
• InChIKey: PQYPJUCDSNMIMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC Traditional name: N-cyclopropyl-2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N-cyclopropyl-2-[1-(4-ethoxybenzyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.899031
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.079537265
• LogD (pH = 7.4): 0.62319434
• Log P: 0.6462214
• Molar Refractivity: 91.1064 cm^3
• Polarizability: 35.59431 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: 0.13
• LOG S: -3.04
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7