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

• ChemBase ID: 761278
• Molecular Formular: C24H29N3O4
• Molecular Mass: 423.50476
• Monoisotopic Mass: 423.21580642
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCOCC1)Cc1cc(Oc2ccccc2)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)Oc1ccccc1)NC1CCOCC1
• InChI: InChI=1S/C24H29N3O4/c28-23(26-19-9-13-30-14-10-19)16-22-24(29)25-11-12-27(22)17-18-5-4-8-21(15-18)31-20-6-2-1-3-7-20/h1-8,15,19,22H,9-14,16-17H2,(H,25,29)(H,26,28)
• InChIKey: QKZYSKWSQDOSFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxan-4-yl)-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}acetamide
• IUPAC Traditional name: N-(oxan-4-yl)-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}acetamide
• Synonyms: 2-[3-oxo-1-(3-phenoxybenzyl)-2-piperazinyl]-N-(tetrahydro-2H-pyran-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.789294
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8003208
• LogD (pH = 7.4): 1.4248071
• Log P: 1.4429935
• Molar Refractivity: 117.3997 cm^3
• Polarizability: 45.931885 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.47
• LOG S: -3.54
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7