2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(5-methylthiophen-2-yl)methyl]acetamide

• ChemBase ID: 338465
• Molecular Formular: C21H27N3O3S
• Molecular Mass: 401.52238
• Monoisotopic Mass: 401.17731274
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1sc(cc1)C)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)NCc1ccc(s1)C
• InChI: InChI=1S/C21H27N3O3S/c1-14-10-16(5-7-19(14)27-3)13-24-9-8-22-21(26)18(24)11-20(25)23-12-17-6-4-15(2)28-17/h4-7,10,18H,8-9,11-13H2,1-3H3,(H,22,26)(H,23,25)
• InChIKey: YJIVWFPXPRBCKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(5-methylthiophen-2-yl)methyl]acetamide
• IUPAC Traditional name: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(5-methylthiophen-2-yl)methyl]acetamide
• Synonyms: 2-[1-(4-methoxy-3-methylbenzyl)-3-oxo-2-piperazinyl]-N-[(5-methyl-2-thienyl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.853017
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7838428
• LogD (pH = 7.4): 2.5894835
• Log P: 2.6204855
• Molar Refractivity: 110.7466 cm^3
• Polarizability: 42.57426 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.38
• LOG S: -2.77
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6