N-[3-(3-hydroxypiperidin-1-yl)propyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 865850
• Molecular Formular: C25H31N3O3
• Molecular Mass: 421.53194
• Monoisotopic Mass: 421.23654187
• SMILES: n1c2c(oc1CCCc1ccccc1)ccc(C(=O)NCCCN1CC(O)CCC1)c2
• Canonical SMILES: OC1CCCN(C1)CCCNC(=O)c1ccc2c(c1)nc(o2)CCCc1ccccc1
• InChI: InChI=1S/C25H31N3O3/c29-21-10-5-15-28(18-21)16-6-14-26-25(30)20-12-13-23-22(17-20)27-24(31-23)11-4-9-19-7-2-1-3-8-19/h1-3,7-8,12-13,17,21,29H,4-6,9-11,14-16,18H2,(H,26,30)
• InChIKey: LYVQFBNDVGHBEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3-hydroxypiperidin-1-yl)propyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: N-[3-(3-hydroxypiperidin-1-yl)propyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide
• Synonyms: N-[3-(3-hydroxy-1-piperidinyl)propyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.352389
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.056434907
• LogD (pH = 7.4): 1.7561388
• Log P: 3.0947905
• Molar Refractivity: 121.4508 cm^3
• Polarizability: 47.778763 Å^3
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.94
• LOG S: -5.25
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 9