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

• ChemBase ID: 851877
• Molecular Formular: C24H25N5O3
• Molecular Mass: 431.487
• Monoisotopic Mass: 431.19573969
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ncncc1)Cc1cc(Oc2ccccc2)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)Oc1ccccc1)NCc1ccncn1
• InChI: InChI=1S/C24H25N5O3/c30-23(27-15-19-9-10-25-17-28-19)14-22-24(31)26-11-12-29(22)16-18-5-4-8-21(13-18)32-20-6-2-1-3-7-20/h1-10,13,17,22H,11-12,14-16H2,(H,26,31)(H,27,30)
• InChIKey: FIUKLJALZZLZPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.390294
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.71743023
• LogD (pH = 7.4): 1.3458265
• Log P: 1.364242
• Molar Refractivity: 119.6789 cm^3
• Polarizability: 46.40405 Å^3
• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.46
• LOG S: -2.96
• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 8