2-phenoxy-N-[4-(4-{[1-(1,3-thiazol-5-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]acetamide

• ChemBase ID: 450376
• Molecular Formular: C25H30N4O2S
• Molecular Mass: 450.5963
• Monoisotopic Mass: 450.20894722
• SMILES: N1(c2ccc(NC(=O)COc3ccccc3)cc2)CCC(NC(Cc2scnc2)C)CC1
• Canonical SMILES: CC(Cc1cncs1)NC1CCN(CC1)c1ccc(cc1)NC(=O)COc1ccccc1
• InChI: InChI=1S/C25H30N4O2S/c1-19(15-24-16-26-18-32-24)27-21-11-13-29(14-12-21)22-9-7-20(8-10-22)28-25(30)17-31-23-5-3-2-4-6-23/h2-10,16,18-19,21,27H,11-15,17H2,1H3,(H,28,30)
• InChIKey: NBORUTNXTGTGHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenoxy-N-[4-(4-{[1-(1,3-thiazol-5-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]acetamide
• IUPAC Traditional name: 2-phenoxy-N-[4-(4-{[1-(1,3-thiazol-5-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]acetamide
• Synonyms: N-[4-(4-{[1-methyl-2-(1,3-thiazol-5-yl)ethyl]amino}-1-piperidinyl)phenyl]-2-phenoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.789574
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4907264
• LogD (pH = 7.4): 1.373364
• Log P: 3.7006032
• Molar Refractivity: 130.3574 cm^3
• Polarizability: 49.434326 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.94
• LOG S: -5.25
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 9