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

• ChemBase ID: 682561
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(N2CC(CO)CCC2)cc1
• Canonical SMILES: OCC1CCCN(C1)c1ccc(cn1)c1onc(n1)CCCc1ccccc1
• InChI: InChI=1S/C22H26N4O2/c27-16-18-9-5-13-26(15-18)21-12-11-19(14-23-21)22-24-20(25-28-22)10-4-8-17-6-2-1-3-7-17/h1-3,6-7,11-12,14,18,27H,4-5,8-10,13,15-16H2
• InChIKey: WDFUXFVKYRJPLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperidin-3-yl)methanol
• IUPAC Traditional name: (1-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperidin-3-yl)methanol
• Synonyms: (1-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperidin-3-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.430691
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.329575
• LogD (pH = 7.4): 4.4123697
• Log P: 4.41354
• Molar Refractivity: 121.3527 cm^3
• Polarizability: 41.859543 Å^3
• Polar Surface Area: 75.28 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: 3.83
• LOG S: -5.23
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 7