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

• ChemBase ID: 525122
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: n1c(noc1CCC(=O)NC1CCN(CC1)C1CCOCC1)c1ccccc1
• Canonical SMILES: O=C(NC1CCN(CC1)C1CCOCC1)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H28N4O3/c26-19(6-7-20-23-21(24-28-20)16-4-2-1-3-5-16)22-17-8-12-25(13-9-17)18-10-14-27-15-11-18/h1-5,17-18H,6-15H2,(H,22,26)
• InChIKey: NOZMEACJDGRSLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(oxan-4-yl)piperidin-4-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
• IUPAC Traditional name: N-[1-(oxan-4-yl)piperidin-4-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
• Synonyms: 3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-[1-(tetrahydro-2H-pyran-4-yl)-4-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.388988
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8962975
• LogD (pH = 7.4): -0.422963
• Log P: 1.5442826
• Molar Refractivity: 118.0647 cm^3
• Polarizability: 41.628307 Å^3
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.77
• LOG S: -5.22
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 6