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

• ChemBase ID: 547747
• Molecular Formular: C23H29N5O2
• Molecular Mass: 407.50866
• Monoisotopic Mass: 407.23212519
• SMILES: c1(noc(c1)CN1CCC(Cc2ccccc2)CC1)C(=O)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)c1noc(c1)CN1CCC(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C23H29N5O2/c1-17-14-24-22(25-17)16-27(2)23(29)21-13-20(30-26-21)15-28-10-8-19(9-11-28)12-18-6-4-3-5-7-18/h3-7,13-14,19H,8-12,15-16H2,1-2H3,(H,24,25)
• InChIKey: YFZSVKBPWJBKNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 117.2925 cm^3
• Polarizability: 44.21554 Å^3
• Polar Surface Area: 78.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.999268
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.28517473
• LogD (pH = 7.4): 1.9907876
• Log P: 2.4093294

供应商提供(Chembridge)

• Polar Surface Area: 78.26 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1
• Log P: 0.83
• LOG S: -2.87