N-[(1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}piperidin-3-yl)methyl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 744993
• Molecular Formular: C19H24N4O5
• Molecular Mass: 388.41766
• Monoisotopic Mass: 388.17466989
• SMILES: n1c(noc1COC)CN1CC(CNC(=O)c2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: COCc1onc(n1)CN1CCCC(C1)CNC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H24N4O5/c1-25-11-18-21-17(22-28-18)10-23-6-2-3-13(9-23)8-20-19(24)14-4-5-15-16(7-14)27-12-26-15/h4-5,7,13H,2-3,6,8-12H2,1H3,(H,20,24)
• InChIKey: MLYIAEPOGPVQSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}piperidin-3-yl)methyl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-[(1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}piperidin-3-yl)methyl]-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-[(1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}piperidin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.616134
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.57475823
• LogD (pH = 7.4): 1.1603254
• Log P: 1.1764168
• Molar Refractivity: 101.6038 cm^3
• Polarizability: 38.486763 Å^3
• Polar Surface Area: 98.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.63
• LOG S: -2.57
• Polar Surface Area: 98.95 Å^2
• Rotatable Bonds: 7