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

• ChemBase ID: 577025
• Molecular Formular: C23H29N3O4
• Molecular Mass: 411.49406
• Monoisotopic Mass: 411.21580642
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCOC)Cc1cc(Oc2ccccc2)ccc1
• Canonical SMILES: COCCCNC(=O)CC1C(=O)NCCN1Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C23H29N3O4/c1-29-14-6-11-24-22(27)16-21-23(28)25-12-13-26(21)17-18-7-5-10-20(15-18)30-19-8-3-2-4-9-19/h2-5,7-10,15,21H,6,11-14,16-17H2,1H3,(H,24,27)(H,25,28)
• InChIKey: QMQAKOYAVFERGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.699836
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.80287147
• LogD (pH = 7.4): 1.4738396
• Log P: 1.4947916
• Molar Refractivity: 114.8331 cm^3
• Polarizability: 44.817936 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.55
• LOG S: -2.79
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 9