N-[(2,5-dimethylphenyl)methyl]-2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide

• ChemBase ID: 827032
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c(ccc(c1)C)C)Cc1cnccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccnc1)NCc1cc(C)ccc1C
• InChI: InChI=1S/C21H26N4O2/c1-15-5-6-16(2)18(10-15)13-24-20(26)11-19-21(27)23-8-9-25(19)14-17-4-3-7-22-12-17/h3-7,10,12,19H,8-9,11,13-14H2,1-2H3,(H,23,27)(H,24,26)
• InChIKey: ZTEXFSBOKAKPGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,5-dimethylphenyl)methyl]-2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide
• IUPAC Traditional name: N-[(2,5-dimethylphenyl)methyl]-2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide
• Synonyms: N-(2,5-dimethylbenzyl)-2-[3-oxo-1-(3-pyridinylmethyl)-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9413395
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9085466
• LogD (pH = 7.4): 1.4988244
• Log P: 1.5151637
• Molar Refractivity: 105.2215 cm^3
• Polarizability: 40.49272 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.53
• LOG S: -1.02
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6