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

• ChemBase ID: 453483
• Molecular Formular: C21H29N5O3
• Molecular Mass: 399.48666
• Monoisotopic Mass: 399.22703981
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCn1nccc1)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)NCCCn1cccn1
• InChI: InChI=1S/C21H29N5O3/c1-2-29-19-8-4-3-7-17(19)16-25-14-11-23-21(28)18(25)15-20(27)22-9-5-12-26-13-6-10-24-26/h3-4,6-8,10,13,18H,2,5,9,11-12,14-16H2,1H3,(H,22,27)(H,23,28)
• InChIKey: SLVLHFUNHJVZEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 42.72952 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• Acid pKa: 13.985176
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.1308828
• LogD (pH = 7.4): 0.4541313
• Log P: 0.47019753
• Molar Refractivity: 121.753 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 8
• H Acceptors: 6
• H Donor: 2
• Log P: 2.1
• LOG S: -1.33