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

• ChemBase ID: 693293
• Molecular Formular: C23H27N3O3
• Molecular Mass: 393.47878
• Monoisotopic Mass: 393.20524174
• SMILES: n1(c(=O)oc2c1cccc2)CC(=O)NC1CN(CCCc2ccccc2)CCC1
• Canonical SMILES: O=C(Cn1c(=O)oc2c1cccc2)NC1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C23H27N3O3/c27-22(17-26-20-12-4-5-13-21(20)29-23(26)28)24-19-11-7-15-25(16-19)14-6-10-18-8-2-1-3-9-18/h1-5,8-9,12-13,19H,6-7,10-11,14-17H2,(H,24,27)
• InChIKey: RNLILUXWTYJJRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.924639
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.048955098
• LogD (pH = 7.4): 1.7704757
• Log P: 3.0323215
• Molar Refractivity: 111.3825 cm^3
• Polarizability: 43.244762 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.85
• LOG S: -3.81
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 7