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

• ChemBase ID: 859066
• Molecular Formular: C22H24N4O3
• Molecular Mass: 392.45096
• Monoisotopic Mass: 392.18484065
• SMILES: n1c(cco1)CNC(=O)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)NCc1nocc1
• InChI: InChI=1S/C22H24N4O3/c27-22(24-15-18-10-14-28-25-18)17-4-6-20(7-5-17)29-21-8-12-26(13-9-21)16-19-3-1-2-11-23-19/h1-7,10-11,14,21H,8-9,12-13,15-16H2,(H,24,27)
• InChIKey: RFCOUANIHOAPAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.761464
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.013191939
• LogD (pH = 7.4): 1.4782798
• Log P: 1.67546
• Molar Refractivity: 109.4133 cm^3
• Polarizability: 41.798035 Å^3
• Polar Surface Area: 80.49 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: 1.36
• LOG S: -3.83
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 7