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

• ChemBase ID: 846528
• Molecular Formular: C24H27N3O3
• Molecular Mass: 405.48948
• Monoisotopic Mass: 405.20524174
• SMILES: n1c(cco1)CN1CCC(Oc2cc(C(=O)NCCc3ccccc3)ccc2)CC1
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)Cc1nocc1)NCCc1ccccc1
• InChI: InChI=1S/C24H27N3O3/c28-24(25-13-9-19-5-2-1-3-6-19)20-7-4-8-23(17-20)30-22-10-14-27(15-11-22)18-21-12-16-29-26-21/h1-8,12,16-17,22H,9-11,13-15,18H2,(H,25,28)
• InChIKey: OEFPIIFMSXVRKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.597241
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8647219
• LogD (pH = 7.4): 3.019329
• Log P: 3.1003218
• Molar Refractivity: 116.8474 cm^3
• Polarizability: 44.532772 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.98
• LOG S: -4.92
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 8