2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}-N-[3-(1H-pyrazol-1-yl)propyl]acetamide

• ChemBase ID: 340102
• Molecular Formular: C25H29N5O3
• Molecular Mass: 447.52946
• Monoisotopic Mass: 447.22703981
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCn1nccc1)Cc1cc(Oc2ccccc2)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)Oc1ccccc1)NCCCn1cccn1
• InChI: InChI=1S/C25H29N5O3/c31-24(26-11-5-14-30-15-6-12-28-30)18-23-25(32)27-13-16-29(23)19-20-7-4-10-22(17-20)33-21-8-2-1-3-9-21/h1-4,6-10,12,15,17,23H,5,11,13-14,16,18-19H2,(H,26,31)(H,27,32)
• InChIKey: AVVATOINNAYQNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.687759
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0792918
• LogD (pH = 7.4): 1.7503943
• Log P: 1.771348
• Molar Refractivity: 136.782 cm^3
• Polarizability: 48.68603 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.75
• LOG S: -3.86
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 10