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

• ChemBase ID: 750885
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: c1(nnc(o1)CN1C(CCc2ccc(cc2)O)CCCC1)C1CC1
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1Cc1nnc(o1)C1CC1
• InChI: InChI=1S/C19H25N3O2/c23-17-10-5-14(6-11-17)4-9-16-3-1-2-12-22(16)13-18-20-21-19(24-18)15-7-8-15/h5-6,10-11,15-16,23H,1-4,7-9,12-13H2
• InChIKey: XOTWHRBFMBNVKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.301711
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6737521
• LogD (pH = 7.4): 2.4005516
• Log P: 2.9363806
• Molar Refractivity: 94.4549 cm^3
• Polarizability: 35.802864 Å^3
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.77
• LOG S: -2.37
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 6