1-methyl-4-({5-[4-(1H-pyrrol-1-yl)phenyl]-1,2,4-oxadiazol-3-yl}methyl)piperidine

• ChemBase ID: 593035
• Molecular Formular: C19H22N4O
• Molecular Mass: 322.40418
• Monoisotopic Mass: 322.17936134
• SMILES: n1c(onc1CC1CCN(CC1)C)c1ccc(n2cccc2)cc1
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1ccc(cc1)n1cccc1
• InChI: InChI=1S/C19H22N4O/c1-22-12-8-15(9-13-22)14-18-20-19(24-21-18)16-4-6-17(7-5-16)23-10-2-3-11-23/h2-7,10-11,15H,8-9,12-14H2,1H3
• InChIKey: UOYHCBCQHBJUCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-({5-[4-(1H-pyrrol-1-yl)phenyl]-1,2,4-oxadiazol-3-yl}methyl)piperidine
• IUPAC Traditional name: 1-methyl-4-({5-[4-(pyrrol-1-yl)phenyl]-1,2,4-oxadiazol-3-yl}methyl)piperidine
• Synonyms: 1-methyl-4-({5-[4-(1H-pyrrol-1-yl)phenyl]-1,2,4-oxadiazol-3-yl}methyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.709876
• LogD (pH = 7.4): 2.4170654
• Log P: 3.8837373
• Molar Refractivity: 116.4539 cm^3
• Polarizability: 37.322388 Å^3
• Polar Surface Area: 47.09 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: 3.69
• LOG S: -3.69
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 4