2-[2-(1H-imidazol-1-yl)ethyl]-1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine

• ChemBase ID: 659631
• Molecular Formular: C25H33N5O
• Molecular Mass: 419.56242
• Monoisotopic Mass: 419.2685107
• SMILES: c1(nc(on1)CN1C(CCn2cncc2)CCCC1)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: Cc1ccc(cc1)C1(CCCC1)c1noc(n1)CN1CCCCC1CCn1cncc1
• InChI: InChI=1S/C25H33N5O/c1-20-7-9-21(10-8-20)25(12-3-4-13-25)24-27-23(31-28-24)18-30-15-5-2-6-22(30)11-16-29-17-14-26-19-29/h7-10,14,17,19,22H,2-6,11-13,15-16,18H2,1H3
• InChIKey: FIXMRPJGBSPFNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.38556
• LogD (pH = 7.4): 4.5779824
• Log P: 4.9801507
• Molar Refractivity: 134.5191 cm^3
• Polarizability: 47.04533 Å^3
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.76
• LOG S: -4.61
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 7