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

• ChemBase ID: 471799
• Molecular Formular: C26H28N4O3
• Molecular Mass: 444.52552
• Monoisotopic Mass: 444.21614078
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ncccc1C)Cc1cc(Oc2ccccc2)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)Oc1ccccc1)NCc1ncccc1C
• InChI: InChI=1S/C26H28N4O3/c1-19-7-6-12-27-23(19)17-29-25(31)16-24-26(32)28-13-14-30(24)18-20-8-5-11-22(15-20)33-21-9-3-2-4-10-21/h2-12,15,24H,13-14,16-18H2,1H3,(H,28,32)(H,29,31)
• InChIKey: LAUKLSXZVDUWBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.629507
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8697404
• LogD (pH = 7.4): 2.5631878
• Log P: 2.5835013
• Molar Refractivity: 125.8989 cm^3
• Polarizability: 49.05761 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.87
• LOG S: -3.96
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 8