4-benzyl-1-{5-[(2E)-but-2-en-1-yl]-1,3,4-oxadiazole-2-carbonyl}piperidin-4-ol

• ChemBase ID: 592761
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: c1(nnc(o1)C/C=C/C)C(=O)N1CCC(CC1)(Cc1ccccc1)O
• Canonical SMILES: C/C=C/Cc1nnc(o1)C(=O)N1CCC(CC1)(O)Cc1ccccc1
• InChI: InChI=1S/C19H23N3O3/c1-2-3-9-16-20-21-17(25-16)18(23)22-12-10-19(24,11-13-22)14-15-7-5-4-6-8-15/h2-8,24H,9-14H2,1H3/b3-2+
• InChIKey: MFRSPSRLSXKWTR-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-1-{5-[(2E)-but-2-en-1-yl]-1,3,4-oxadiazole-2-carbonyl}piperidin-4-ol
• IUPAC Traditional name: 4-benzyl-1-{5-[(2E)-but-2-en-1-yl]-1,3,4-oxadiazole-2-carbonyl}piperidin-4-ol
• Synonyms: 4-benzyl-1-({5-[(2E)-but-2-en-1-yl]-1,3,4-oxadiazol-2-yl}carbonyl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.58162
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2360017
• LogD (pH = 7.4): 1.2360017
• Log P: 1.2360017
• Molar Refractivity: 97.7003 cm^3
• Polarizability: 35.880455 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.03
• LOG S: -3.42
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 5