N-[1-(2-phenylethyl)piperidin-3-yl]-5-propyl-1,2-oxazole-4-carboxamide

• ChemBase ID: 577110
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: c1(C(=O)NC2CN(CCc3ccccc3)CCC2)c(onc1)CCC
• Canonical SMILES: CCCc1oncc1C(=O)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C20H27N3O2/c1-2-7-19-18(14-21-25-19)20(24)22-17-10-6-12-23(15-17)13-11-16-8-4-3-5-9-16/h3-5,8-9,14,17H,2,6-7,10-13,15H2,1H3,(H,22,24)
• InChIKey: IXEHEDUVKSNVAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-phenylethyl)piperidin-3-yl]-5-propyl-1,2-oxazole-4-carboxamide
• IUPAC Traditional name: N-[1-(2-phenylethyl)piperidin-3-yl]-5-propyl-1,2-oxazole-4-carboxamide
• Synonyms: N-[1-(2-phenylethyl)-3-piperidinyl]-5-propyl-4-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.303405
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6482159
• LogD (pH = 7.4): 2.4073627
• Log P: 3.0761034
• Molar Refractivity: 100.3477 cm^3
• Polarizability: 37.80126 Å^3
• Polar Surface Area: 58.37 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: 3.05
• LOG S: -4.29
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 7