1-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperidin-4-amine

• ChemBase ID: 854077
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(N2CCC(CC2)N)cc1
• Canonical SMILES: NC1CCN(CC1)c1ccc(cn1)c1onc(n1)CCCc1ccccc1
• InChI: InChI=1S/C21H25N5O/c22-18-11-13-26(14-12-18)20-10-9-17(15-23-20)21-24-19(25-27-21)8-4-7-16-5-2-1-3-6-16/h1-3,5-6,9-10,15,18H,4,7-8,11-14,22H2
• InChIKey: SQOZZKUMMQOTSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperidin-4-amine
• IUPAC Traditional name: 1-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperidin-4-amine
• Synonyms: 1-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5562296
• LogD (pH = 7.4): 1.302767
• Log P: 3.8328936
• Molar Refractivity: 118.291 cm^3
• Polarizability: 40.929504 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.54
• LOG S: -3.87
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 6