N-benzyl-3-{[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 550919
• Molecular Formular: C23H25N3O3
• Molecular Mass: 391.4629
• Monoisotopic Mass: 391.18959168
• SMILES: n1c(cco1)CN1CCC(Oc2cc(C(=O)NCc3ccccc3)ccc2)CC1
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)Cc1nocc1)NCc1ccccc1
• InChI: InChI=1S/C23H25N3O3/c27-23(24-16-18-5-2-1-3-6-18)19-7-4-8-22(15-19)29-21-9-12-26(13-10-21)17-20-11-14-28-25-20/h1-8,11,14-15,21H,9-10,12-13,16-17H2,(H,24,27)
• InChIKey: OVZNWXXAGZCXAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-3-{[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-benzyl-3-{[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-benzyl-3-{[1-(3-isoxazolylmethyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.730698
• Log P: 2.8116605
• Molar Refractivity: 112.0924 cm^3
• Polarizability: 42.689472 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.574629
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5762277

供应商提供(Chembridge)

• Log P: 2.85
• LOG S: -4.48
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1