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

• ChemBase ID: 648523
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: n1c(noc1CCC(=O)N[C@H]1[C@H](O)CNCC1)c1ccccc1
• Canonical SMILES: O=C(N[C@@H]1CCNC[C@H]1O)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C16H20N4O3/c21-13-10-17-9-8-12(13)18-14(22)6-7-15-19-16(20-23-15)11-4-2-1-3-5-11/h1-5,12-13,17,21H,6-10H2,(H,18,22)/t12-,13-/m1/s1
• InChIKey: PAASIMUDYVYXEC-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
• IUPAC Traditional name: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
• Synonyms: N-[(3R*,4R*)-3-hydroxy-4-piperidinyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.170137
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.741093
• LogD (pH = 7.4): -1.4761171
• Log P: 0.5178069
• Molar Refractivity: 95.3916 cm^3
• Polarizability: 33.090107 Å^3
• Polar Surface Area: 100.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.43
• LOG S: -1.87
• Polar Surface Area: 100.28 Å^2
• Rotatable Bonds: 5