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

• ChemBase ID: 649385
• Molecular Formular: C22H24N4O3
• Molecular Mass: 392.45096
• Monoisotopic Mass: 392.18484065
• SMILES: n1c(cco1)CN1CCC(Oc2cc(C(=O)NCc3cnccc3)ccc2)CC1
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)Cc1nocc1)NCc1cccnc1
• InChI: InChI=1S/C22H24N4O3/c27-22(24-15-17-3-2-9-23-14-17)18-4-1-5-21(13-18)29-20-6-10-26(11-7-20)16-19-8-12-28-25-19/h1-5,8-9,12-14,20H,6-7,10-11,15-16H2,(H,24,27)
• InChIKey: BXESBZPINKMCMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.503237
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.28602955
• LogD (pH = 7.4): 1.5120125
• Log P: 1.5939882
• Molar Refractivity: 109.9355 cm^3
• Polarizability: 41.797813 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: -3.74
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 7