2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(5-methylthiophen-2-yl)methyl]acetamide

• ChemBase ID: 573306
• Molecular Formular: C21H27N3O4S
• Molecular Mass: 417.52178
• Monoisotopic Mass: 417.17222736
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1sc(cc1)C)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(CN2CCNC(=O)C2CC(=O)NCc2ccc(s2)C)cc(c1)OC
• InChI: InChI=1S/C21H27N3O4S/c1-14-4-5-18(29-14)12-23-20(25)11-19-21(26)22-6-7-24(19)13-15-8-16(27-2)10-17(9-15)28-3/h4-5,8-10,19H,6-7,11-13H2,1-3H3,(H,22,26)(H,23,25)
• InChIKey: GBSRUHZXHXCUTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(5-methylthiophen-2-yl)methyl]acetamide
• IUPAC Traditional name: 2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(5-methylthiophen-2-yl)methyl]acetamide
• Synonyms: 2-[1-(3,5-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-[(5-methyl-2-thienyl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.761036
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4850688
• LogD (pH = 7.4): 1.9390484
• Log P: 1.9493929
• Molar Refractivity: 112.1686 cm^3
• Polarizability: 43.346703 Å^3
• Polar Surface Area: 79.9 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: 2.97
• LOG S: -2.18
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6