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

• ChemBase ID: 611446
• Molecular Formular: C22H25N5O2
• Molecular Mass: 391.4662
• Monoisotopic Mass: 391.20082507
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(N2CC(C(=O)N)CCC2)cc1
• Canonical SMILES: NC(=O)C1CCCN(C1)c1ccc(cn1)c1onc(n1)CCCc1ccccc1
• InChI: InChI=1S/C22H25N5O2/c23-21(28)18-9-5-13-27(15-18)20-12-11-17(14-24-20)22-25-19(26-29-22)10-4-8-16-6-2-1-3-7-16/h1-3,6-7,11-12,14,18H,4-5,8-10,13,15H2,(H2,23,28)
• InChIKey: NRMZCUOHGKEWBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperidine-3-carboxamide
• Synonyms: 1-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.765047
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.9273539
• LogD (pH = 7.4): 4.009456
• Log P: 4.0106153
• Molar Refractivity: 122.9593 cm^3
• Polarizability: 42.450478 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.17
• LOG S: -5.14
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 7