N-(1,2-oxazol-3-ylmethyl)-4-(piperidin-3-yl)benzamide

• ChemBase ID: 770604
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: n1c(cco1)CNC(=O)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: O=C(c1ccc(cc1)C1CCCNC1)NCc1nocc1
• InChI: InChI=1S/C16H19N3O2/c20-16(18-11-15-7-9-21-19-15)13-5-3-12(4-6-13)14-2-1-8-17-10-14/h3-7,9,14,17H,1-2,8,10-11H2,(H,18,20)
• InChIKey: JQUJJXZSUMEPPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,2-oxazol-3-ylmethyl)-4-(piperidin-3-yl)benzamide
• IUPAC Traditional name: N-(1,2-oxazol-3-ylmethyl)-4-(piperidin-3-yl)benzamide
• Synonyms: N-(isoxazol-3-ylmethyl)-4-piperidin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.830991
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8172994
• LogD (pH = 7.4): -1.1057813
• Log P: 1.4010712
• Molar Refractivity: 80.9095 cm^3
• Polarizability: 30.505686 Å^3
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.14
• LOG S: -2.25
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 4