2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]acetamide

• ChemBase ID: 630144
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: n1(c(=O)oc2c1cccc2)CC(=O)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(Cn1c(=O)oc2c1cccc2)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C22H25N3O3/c26-21(16-25-19-10-4-5-11-20(19)28-22(25)27)23-18-9-6-13-24(15-18)14-12-17-7-2-1-3-8-17/h1-5,7-8,10-11,18H,6,9,12-16H2,(H,23,26)
• InChIKey: UACPFRLJXVWSCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]acetamide
• IUPAC Traditional name: 2-(2-oxo-1,3-benzoxazol-3-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]acetamide
• Synonyms: 2-(2-oxo-1,3-benzoxazol-3(2H)-yl)-N-[1-(2-phenylethyl)-3-piperidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.919102
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.24158202
• LogD (pH = 7.4): 1.5180982
• Log P: 2.5877528
• Molar Refractivity: 106.7815 cm^3
• Polarizability: 41.402893 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.48
• LOG S: -3.39
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 6