3-(2-{1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-2-yl}ethyl)phenol

• ChemBase ID: 825050
• Molecular Formular: C23H27N3O2
• Molecular Mass: 377.47938
• Monoisotopic Mass: 377.21032712
• SMILES: n1c(onc1Cc1ccccc1)CN1C(CCc2cc(O)ccc2)CCCC1
• Canonical SMILES: Oc1cccc(c1)CCC1CCCCN1Cc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C23H27N3O2/c27-21-11-6-9-19(15-21)12-13-20-10-4-5-14-26(20)17-23-24-22(25-28-23)16-18-7-2-1-3-8-18/h1-3,6-9,11,15,20,27H,4-5,10,12-14,16-17H2
• InChIKey: SWJHJZAWDXNYBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-2-yl}ethyl)phenol
• IUPAC Traditional name: 3-(2-{1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-2-yl}ethyl)phenol
• Synonyms: 3-(2-{1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-piperidinyl}ethyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.104362
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9520345
• LogD (pH = 7.4): 4.681574
• Log P: 5.2070727
• Molar Refractivity: 111.6518 cm^3
• Polarizability: 42.441643 Å^3
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.16
• LOG S: -4.41
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 7