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

• ChemBase ID: 684987
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CC1)Cc1cc(Oc2ccccc2)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)Oc1ccccc1)NC1CC1
• InChI: InChI=1S/C22H25N3O3/c26-21(24-17-9-10-17)14-20-22(27)23-11-12-25(20)15-16-5-4-8-19(13-16)28-18-6-2-1-3-7-18/h1-8,13,17,20H,9-12,14-15H2,(H,23,27)(H,24,26)
• InChIKey: GTXDJPBLBPSNIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.754888
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3046991
• LogD (pH = 7.4): 1.9291846
• Log P: 1.947372
• Molar Refractivity: 106.1354 cm^3
• Polarizability: 41.553078 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.67
• LOG S: -3.39
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7