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

• ChemBase ID: 567349
• Molecular Formular: C23H29N5O2
• Molecular Mass: 407.50866
• Monoisotopic Mass: 407.23212519
• SMILES: c1(noc(c1)CN1CCC(Cc2ccccc2)CC1)C(=O)N(Cc1n[nH]c(c1)C)C
• Canonical SMILES: CN(C(=O)c1noc(c1)CN1CCC(CC1)Cc1ccccc1)Cc1n[nH]c(c1)C
• InChI: InChI=1S/C23H29N5O2/c1-17-12-20(25-24-17)15-27(2)23(29)22-14-21(30-26-22)16-28-10-8-19(9-11-28)13-18-6-4-3-5-7-18/h3-7,12,14,19H,8-11,13,15-16H2,1-2H3,(H,24,25)
• InChIKey: RCMOIOPCQBHZGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.482858
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8420341
• LogD (pH = 7.4): 2.5091262
• Log P: 2.90848
• Molar Refractivity: 118.7341 cm^3
• Polarizability: 44.20585 Å^3
• Polar Surface Area: 78.26 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: 1.15
• LOG S: -3.15
• Polar Surface Area: 78.26 Å^2
• Rotatable Bonds: 7