2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]acetamide

• ChemBase ID: 858275
• Molecular Formular: C25H29N5O3
• Molecular Mass: 447.52946
• Monoisotopic Mass: 447.22703981
• SMILES: c1(nonc1C)CN(C(=O)CC1N(CC(c2ccccc2)c2ccccc2)CCNC1=O)C
• Canonical SMILES: CN(C(=O)CC1N(CCNC1=O)CC(c1ccccc1)c1ccccc1)Cc1nonc1C
• InChI: InChI=1S/C25H29N5O3/c1-18-22(28-33-27-18)17-29(2)24(31)15-23-25(32)26-13-14-30(23)16-21(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,21,23H,13-17H2,1-2H3,(H,26,32)
• InChIKey: RWFHORJSZXTMOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]acetamide
• IUPAC Traditional name: 2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]acetamide
• Synonyms: 2-[1-(2,2-diphenylethyl)-3-oxo-2-piperazinyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.868195
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.36954084
• LogD (pH = 7.4): 1.2211276
• Log P: 1.5187947
• Molar Refractivity: 125.9542 cm^3
• Polarizability: 47.94777 Å^3
• Polar Surface Area: 91.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.05
• LOG S: -1.55
• Polar Surface Area: 91.57 Å^2
• Rotatable Bonds: 8