2-(1-benzyl-3-oxopiperazin-2-yl)-N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]acetamide

• ChemBase ID: 646963
• Molecular Formular: C21H28N4O2S
• Molecular Mass: 400.53762
• Monoisotopic Mass: 400.19329716
• SMILES: n1c(c(sc1CCCNC(=O)CC1N(Cc2ccccc2)CCNC1=O)C)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1)NCCCc1sc(c(n1)C)C
• InChI: InChI=1S/C21H28N4O2S/c1-15-16(2)28-20(24-15)9-6-10-22-19(26)13-18-21(27)23-11-12-25(18)14-17-7-4-3-5-8-17/h3-5,7-8,18H,6,9-14H2,1-2H3,(H,22,26)(H,23,27)
• InChIKey: LZGYSHYRLXJLTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]acetamide
• IUPAC Traditional name: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]acetamide
• Synonyms: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.106691
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5863104
• LogD (pH = 7.4): 1.6736518
• Log P: 1.7408575
• Molar Refractivity: 110.9336 cm^3
• Polarizability: 42.85237 Å^3
• Polar Surface Area: 74.33 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: 2.67
• LOG S: -4.4
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 8