4-({5-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1,2,4-oxadiazol-3-yl}methyl)-1-methylpiperidine

• ChemBase ID: 540729
• Molecular Formular: C17H25N3O
• Molecular Mass: 287.3999
• Monoisotopic Mass: 287.19976244
• SMILES: n1c(noc1C[C@H]1[C@H]2C=C[C@@H](C1)C2)CC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)C[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C17H25N3O/c1-20-6-4-12(5-7-20)10-16-18-17(21-19-16)11-15-9-13-2-3-14(15)8-13/h2-3,12-15H,4-11H2,1H3/t13-,14+,15+/m1/s1
• InChIKey: SAXXGIJGWSNQIB-ILXRZTDVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({5-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1,2,4-oxadiazol-3-yl}methyl)-1-methylpiperidine
• IUPAC Traditional name: 4-({5-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1,2,4-oxadiazol-3-yl}methyl)-1-methylpiperidine
• Synonyms: 4-({5-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1,2,4-oxadiazol-3-yl}methyl)-1-methylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.45267954
• LogD (pH = 7.4): 1.2534442
• Log P: 2.7235062
• Molar Refractivity: 85.6285 cm^3
• Polarizability: 31.998663 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.7
• LOG S: -2.59
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 4