2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}-N-[2-(pyridin-4-yl)ethyl]acetamide

• ChemBase ID: 649126
• Molecular Formular: C26H28N4O3
• Molecular Mass: 444.52552
• Monoisotopic Mass: 444.21614078
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1ccncc1)Cc1cc(Oc2ccccc2)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)Oc1ccccc1)NCCc1ccncc1
• InChI: InChI=1S/C26H28N4O3/c31-25(28-14-11-20-9-12-27-13-10-20)18-24-26(32)29-15-16-30(24)19-21-5-4-8-23(17-21)33-22-6-2-1-3-7-22/h1-10,12-13,17,24H,11,14-16,18-19H2,(H,28,31)(H,29,32)
• InChIKey: LQQLMWMWYVSGLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}-N-[2-(pyridin-4-yl)ethyl]acetamide
• IUPAC Traditional name: 2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}-N-[2-(pyridin-4-yl)ethyl]acetamide
• Synonyms: 2-[3-oxo-1-(3-phenoxybenzyl)-2-piperazinyl]-N-[2-(4-pyridinyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.629986
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4690534
• LogD (pH = 7.4): 2.2545798
• Log P: 2.2772694
• Molar Refractivity: 126.1349 cm^3
• Polarizability: 49.135315 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.6
• LOG S: -3.77
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 9