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

• ChemBase ID: 313323
• Molecular Formular: C23H28N4O3
• Molecular Mass: 408.49342
• Monoisotopic Mass: 408.21614078
• SMILES: c1(noc(c1)CN1CCC(Cc2ccccc2)CC1)C(=O)N(Cc1onc(c1)C)C
• Canonical SMILES: Cc1noc(c1)CN(C(=O)c1noc(c1)CN1CCC(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C23H28N4O3/c1-17-12-20(29-24-17)15-26(2)23(28)22-14-21(30-25-22)16-27-10-8-19(9-11-27)13-18-6-4-3-5-7-18/h3-7,12,14,19H,8-11,13,15-16H2,1-2H3
• InChIKey: RYGPLCQHQVGLBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6729
• LogD (pH = 7.4): 2.3398323
• Log P: 2.7391796
• Molar Refractivity: 116.3302 cm^3
• Polarizability: 43.389896 Å^3
• Polar Surface Area: 75.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.92
• LOG S: -2.96
• Polar Surface Area: 75.61 Å^2
• Rotatable Bonds: 7