3-phenyl-1-(1-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)propan-1-ol

• ChemBase ID: 320355
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: n1c(noc1CN1CCC(CC1)C(CCc1ccccc1)O)c1ncccc1
• Canonical SMILES: OC(C1CCN(CC1)Cc1onc(n1)c1ccccn1)CCc1ccccc1
• InChI: InChI=1S/C22H26N4O2/c27-20(10-9-17-6-2-1-3-7-17)18-11-14-26(15-12-18)16-21-24-22(25-28-21)19-8-4-5-13-23-19/h1-8,13,18,20,27H,9-12,14-16H2
• InChIKey: HSMNHZONCSIRHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-1-(1-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)propan-1-ol
• IUPAC Traditional name: 3-phenyl-1-(1-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)propan-1-ol
• Synonyms: 3-phenyl-1-(1-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-4-piperidinyl)-1-propanol

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.935266
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.944435
• LogD (pH = 7.4): 3.437698
• Log P: 3.651414
• Molar Refractivity: 119.6071 cm^3
• Polarizability: 42.33941 Å^3
• Polar Surface Area: 75.28 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 1
• Log P: 2.21
• LOG S: -4.2
• Polar Surface Area: 75.28 Å^2