methyl 4-(5-{[3-(acetamidomethyl)piperidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate

• ChemBase ID: 493498
• Molecular Formular: C19H24N4O4
• Molecular Mass: 372.41826
• Monoisotopic Mass: 372.17975527
• SMILES: n1c(noc1CN1CC(CNC(=O)C)CCC1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN1CCCC(C1)CNC(=O)C
• InChI: InChI=1S/C19H24N4O4/c1-13(24)20-10-14-4-3-9-23(11-14)12-17-21-18(22-27-17)15-5-7-16(8-6-15)19(25)26-2/h5-8,14H,3-4,9-12H2,1-2H3,(H,20,24)
• InChIKey: NXHPZQGPKHFVEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(5-{[3-(acetamidomethyl)piperidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• IUPAC Traditional name: methyl 4-(5-{[3-(acetamidomethyl)piperidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• Synonyms: methyl 4-[5-({3-[(acetylamino)methyl]-1-piperidinyl}methyl)-1,2,4-oxadiazol-3-yl]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3463745
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.06800615
• LogD (pH = 7.4): 1.6252619
• Log P: 1.8880672
• Molar Refractivity: 111.525 cm^3
• Polarizability: 38.743774 Å^3
• Polar Surface Area: 97.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.81
• LOG S: -2.66
• Polar Surface Area: 97.56 Å^2
• Rotatable Bonds: 6