N-butyl-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase ID: 485369
• Molecular Formular: C19H29N3O3
• Molecular Mass: 347.45186
• Monoisotopic Mass: 347.2208918
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCC)Cc1cc(c(cc1)OC)C
• Canonical SMILES: CCCCNC(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)C)OC
• InChI: InChI=1S/C19H29N3O3/c1-4-5-8-20-18(23)12-16-19(24)21-9-10-22(16)13-15-6-7-17(25-3)14(2)11-15/h6-7,11,16H,4-5,8-10,12-13H2,1-3H3,(H,20,23)(H,21,24)
• InChIKey: LXMDEQPHVFMONO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC Traditional name: N-butyl-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N-butyl-2-[1-(4-methoxy-3-methylbenzyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.132458
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.79324037
• LogD (pH = 7.4): 1.6275581
• Log P: 1.6611693
• Molar Refractivity: 98.0614 cm^3
• Polarizability: 38.082508 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.28
• LOG S: -2.83
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8