N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 786517
• Molecular Formular: C24H28N4O3
• Molecular Mass: 420.50412
• Monoisotopic Mass: 420.21614078
• SMILES: n1oc(cc1CC)CNC(=O)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: CCc1noc(c1)CNC(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C24H28N4O3/c1-2-19-15-23(31-27-19)16-26-24(29)18-6-8-21(9-7-18)30-22-10-13-28(14-11-22)17-20-5-3-4-12-25-20/h3-9,12,15,22H,2,10-11,13-14,16-17H2,1H3,(H,26,29)
• InChIKey: DDGRJVPSJRJALP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-[(3-ethyl-5-isoxazolyl)methyl]-4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.713149
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6836367
• LogD (pH = 7.4): 2.1487198
• Log P: 2.3458953
• Molar Refractivity: 119.0314 cm^3
• Polarizability: 45.397083 Å^3
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.16
• LOG S: -5.03
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 7