2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-{[3-(methylsulfanyl)phenyl]methyl}acetamide

• ChemBase ID: 744633
• Molecular Formular: C22H27N3O3S
• Molecular Mass: 413.53308
• Monoisotopic Mass: 413.17731274
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc(SC)ccc1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCNC(=O)C1CC(=O)NCc1cccc(c1)SC
• InChI: InChI=1S/C22H27N3O3S/c1-28-18-7-3-6-17(11-18)15-25-10-9-23-22(27)20(25)13-21(26)24-14-16-5-4-8-19(12-16)29-2/h3-8,11-12,20H,9-10,13-15H2,1-2H3,(H,23,27)(H,24,26)
• InChIKey: QCYBGQFLLDNQCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-{[3-(methylsulfanyl)phenyl]methyl}acetamide
• IUPAC Traditional name: 2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-{[3-(methylsulfanyl)phenyl]methyl}acetamide
• Synonyms: 2-[1-(3-methoxybenzyl)-3-oxo-2-piperazinyl]-N-[3-(methylthio)benzyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8874445
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4065676
• LogD (pH = 7.4): 2.1505585
• Log P: 2.1765392
• Molar Refractivity: 116.5181 cm^3
• Polarizability: 45.264618 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: 3.3
• LOG S: -2.33
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6