2-(piperidin-1-ylmethyl)-4-(5-propyl-1,3,4-oxadiazol-2-yl)-1,4-oxazepane

• ChemBase ID: 620108
• Molecular Formular: C16H28N4O2
• Molecular Mass: 308.41912
• Monoisotopic Mass: 308.22122616
• SMILES: c1(oc(nn1)CCC)N1CC(OCCC1)CN1CCCCC1
• Canonical SMILES: CCCc1nnc(o1)N1CCCOC(C1)CN1CCCCC1
• InChI: InChI=1S/C16H28N4O2/c1-2-7-15-17-18-16(22-15)20-10-6-11-21-14(13-20)12-19-8-4-3-5-9-19/h14H,2-13H2,1H3
• InChIKey: MHRGFCBECVNWCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-1-ylmethyl)-4-(5-propyl-1,3,4-oxadiazol-2-yl)-1,4-oxazepane
• IUPAC Traditional name: 2-(piperidin-1-ylmethyl)-4-(5-propyl-1,3,4-oxadiazol-2-yl)-1,4-oxazepane
• Synonyms: 2-(piperidin-1-ylmethyl)-4-(5-propyl-1,3,4-oxadiazol-2-yl)-1,4-oxazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.91422004
• LogD (pH = 7.4): 0.85850513
• Log P: 1.7853856
• Molar Refractivity: 88.3253 cm^3
• Polarizability: 33.057083 Å^3
• Polar Surface Area: 54.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.53
• LOG S: -1.75
• Polar Surface Area: 54.63 Å^2
• Rotatable Bonds: 5