N-(1-hydroxy-2-methylpropan-2-yl)-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}acetamide

• ChemBase ID: 468401
• Molecular Formular: C23H29N3O4
• Molecular Mass: 411.49406
• Monoisotopic Mass: 411.21580642
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(CO)(C)C)Cc1cc(Oc2ccccc2)ccc1
• Canonical SMILES: OCC(NC(=O)CC1C(=O)NCCN1Cc1cccc(c1)Oc1ccccc1)(C)C
• InChI: InChI=1S/C23H29N3O4/c1-23(2,16-27)25-21(28)14-20-22(29)24-11-12-26(20)15-17-7-6-10-19(13-17)30-18-8-4-3-5-9-18/h3-10,13,20,27H,11-12,14-16H2,1-2H3,(H,24,29)(H,25,28)
• InChIKey: NPXARYGSPVSPCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-hydroxy-2-methylpropan-2-yl)-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}acetamide
• IUPAC Traditional name: N-(1-hydroxy-2-methylpropan-2-yl)-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}acetamide
• Synonyms: N-(2-hydroxy-1,1-dimethylethyl)-2-[3-oxo-1-(3-phenoxybenzyl)-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.768481
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.889004
• LogD (pH = 7.4): 1.4728436
• Log P: 1.488857
• Molar Refractivity: 114.2735 cm^3
• Polarizability: 44.745747 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.43
• LOG S: -3.42
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 8