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

• ChemBase ID: 769137
• Molecular Formular: C22H24N4O3
• Molecular Mass: 392.45096
• Monoisotopic Mass: 392.18484065
• SMILES: n1c(cco1)CN1CCC(Oc2ccc(C(=O)NCc3ncccc3)cc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1nocc1)NCc1ccccn1
• InChI: InChI=1S/C22H24N4O3/c27-22(24-15-18-3-1-2-11-23-18)17-4-6-20(7-5-17)29-21-8-12-26(13-9-21)16-19-10-14-28-25-19/h1-7,10-11,14,21H,8-9,12-13,15-16H2,(H,24,27)
• InChIKey: BWXSCCUFIJRGMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.896722
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.39925626
• LogD (pH = 7.4): 1.5900362
• Log P: 1.67546
• Molar Refractivity: 109.4133 cm^3
• Polarizability: 41.79803 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: -3.98
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 7