N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-4-(piperidin-1-ylmethyl)benzamide

• ChemBase ID: 841946
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: n1oc(cc1CNC(=O)c1ccc(CN2CCCCC2)cc1)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)CNC(=O)c1ccc(cc1)CN1CCCCC1)C
• InChI: InChI=1S/C21H29N3O2/c1-16(2)12-20-13-19(23-26-20)14-22-21(25)18-8-6-17(7-9-18)15-24-10-4-3-5-11-24/h6-9,13,16H,3-5,10-12,14-15H2,1-2H3,(H,22,25)
• InChIKey: FBXACVIOMREJLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-4-(piperidin-1-ylmethyl)benzamide
• IUPAC Traditional name: N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-4-(piperidin-1-ylmethyl)benzamide
• Synonyms: N-[(5-isobutylisoxazol-3-yl)methyl]-4-(piperidin-1-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6394205
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2896037
• LogD (pH = 7.4): 1.9065713
• Log P: 3.463487
• Molar Refractivity: 105.0735 cm^3
• Polarizability: 39.704334 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.56
• LOG S: -4.83
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 7