2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]acetamide

• ChemBase ID: 579275
• Molecular Formular: C22H23N5O2S
• Molecular Mass: 421.51532
• Monoisotopic Mass: 421.157246
• SMILES: c1(ncc(s1)CNC(=O)CC1N(Cc2cnccc2)CCNC1=O)c1ccccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccnc1)NCc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C22H23N5O2S/c28-20(25-13-18-14-26-22(30-18)17-6-2-1-3-7-17)11-19-21(29)24-9-10-27(19)15-16-5-4-8-23-12-16/h1-8,12,14,19H,9-11,13,15H2,(H,24,29)(H,25,28)
• InChIKey: KTAQAGCNTYBGFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]acetamide
• IUPAC Traditional name: 2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]acetamide
• Synonyms: 2-[3-oxo-1-(3-pyridinylmethyl)-2-piperazinyl]-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.652173
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7716341
• LogD (pH = 7.4): 1.2914225
• Log P: 1.3043233
• Molar Refractivity: 125.2332 cm^3
• Polarizability: 45.020313 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.76
• LOG S: -2.47
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 7