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

• ChemBase ID: 670345
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: c1(noc(c1)CN1CCC(Cc2ccccc2)CC1)C(=O)NCc1nocc1
• Canonical SMILES: O=C(c1noc(c1)CN1CCC(CC1)Cc1ccccc1)NCc1nocc1
• InChI: InChI=1S/C21H24N4O3/c26-21(22-14-18-8-11-27-23-18)20-13-19(28-24-20)15-25-9-6-17(7-10-25)12-16-4-2-1-3-5-16/h1-5,8,11,13,17H,6-7,9-10,12,14-15H2,(H,22,26)
• InChIKey: USDYHZFHFKITQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-benzylpiperidin-1-yl)methyl]-N-(1,2-oxazol-3-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-[(4-benzylpiperidin-1-yl)methyl]-N-(1,2-oxazol-3-ylmethyl)-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(4-benzyl-1-piperidinyl)methyl]-N-(3-isoxazolylmethyl)-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.963717
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.47859445
• LogD (pH = 7.4): 2.1457825
• Log P: 2.545604
• Molar Refractivity: 106.4423 cm^3
• Polarizability: 39.794334 Å^3
• Polar Surface Area: 84.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.56
• LOG S: -4.11
• Polar Surface Area: 84.4 Å^2
• Rotatable Bonds: 7