3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]propanamide

• ChemBase ID: 425785
• Molecular Formular: C22H25N5O2
• Molecular Mass: 391.4662
• Monoisotopic Mass: 391.20082507
• SMILES: n1c(noc1CCC(=O)NC1CN(Cc2ncccc2)CCC1)c1ccccc1
• Canonical SMILES: O=C(NC1CCCN(C1)Cc1ccccn1)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C22H25N5O2/c28-20(11-12-21-25-22(26-29-21)17-7-2-1-3-8-17)24-19-10-6-14-27(16-19)15-18-9-4-5-13-23-18/h1-5,7-9,13,19H,6,10-12,14-16H2,(H,24,28)
• InChIKey: CEESCRHFKAWPQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: 3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]propanamide
• Synonyms: 3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-[1-(2-pyridinylmethyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.142198
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3853345
• LogD (pH = 7.4): 2.590675
• Log P: 2.6837254
• Molar Refractivity: 121.3019 cm^3
• Polarizability: 42.98646 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.67
• LOG S: -3.71
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 7