5-[(4-benzylpiperidin-1-yl)methyl]-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 336689
• Molecular Formular: C23H29N5O2
• Molecular Mass: 407.50866
• Monoisotopic Mass: 407.23212519
• SMILES: c1(noc(c1)CN1CCC(Cc2ccccc2)CC1)C(=O)NC(c1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)C(NC(=O)c1noc(c1)CN1CCC(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C23H29N5O2/c1-17(20-14-24-27(2)15-20)25-23(29)22-13-21(30-26-22)16-28-10-8-19(9-11-28)12-18-6-4-3-5-7-18/h3-7,13-15,17,19H,8-12,16H2,1-2H3,(H,25,29)
• InChIKey: OKSOKEVPWMWFEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-benzylpiperidin-1-yl)methyl]-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-[(4-benzylpiperidin-1-yl)methyl]-N-[1-(1-methylpyrazol-4-yl)ethyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(4-benzylpiperidin-1-yl)methyl]-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.227329
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.87697744
• LogD (pH = 7.4): 2.5442312
• Log P: 2.944022
• Molar Refractivity: 128.8447 cm^3
• Polarizability: 44.20285 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.62
• LOG S: -3.55
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 7