1-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2,2-bis(prop-2-en-1-yl)piperidine

• ChemBase ID: 659350
• Molecular Formular: C21H26FN3O
• Molecular Mass: 355.4490432
• Monoisotopic Mass: 355.20599069
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN1C(CC=C)(CC=C)CCCC1
• Canonical SMILES: C=CCC1(CC=C)CCCCN1Cc1onc(n1)Cc1cccc(c1)F
• InChI: InChI=1S/C21H26FN3O/c1-3-10-21(11-4-2)12-5-6-13-25(21)16-20-23-19(24-26-20)15-17-8-7-9-18(22)14-17/h3-4,7-9,14H,1-2,5-6,10-13,15-16H2
• InChIKey: LQUGNBPGZXIEMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2,2-bis(prop-2-en-1-yl)piperidine
• IUPAC Traditional name: 1-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2,2-bis(prop-2-en-1-yl)piperidine
• Synonyms: 2,2-diallyl-1-{[3-(3-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2886739
• LogD (pH = 7.4): 4.08024
• Log P: 5.0285654
• Molar Refractivity: 103.6437 cm^3
• Polarizability: 38.850616 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.92
• LOG S: -4.12
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 8