3-({[1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-4-yl]oxy}methyl)pyridine

• ChemBase ID: 828722
• Molecular Formular: C26H32N4O2
• Molecular Mass: 432.55788
• Monoisotopic Mass: 432.25252628
• SMILES: c1(nc(on1)CN1CCC(CC1)OCc1cnccc1)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: Cc1ccc(cc1)C1(CCCC1)c1noc(n1)CN1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C26H32N4O2/c1-20-6-8-22(9-7-20)26(12-2-3-13-26)25-28-24(32-29-25)18-30-15-10-23(11-16-30)31-19-21-5-4-14-27-17-21/h4-9,14,17,23H,2-3,10-13,15-16,18-19H2,1H3
• InChIKey: SSGJKZXSKHETAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-4-yl]oxy}methyl)pyridine
• IUPAC Traditional name: 3-({[1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-4-yl]oxy}methyl)pyridine
• Synonyms: 3-({[1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)-4-piperidinyl]oxy}methyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.3173015
• LogD (pH = 7.4): 4.5302324
• Log P: 4.6128507
• Molar Refractivity: 136.8322 cm^3
• Polarizability: 48.25828 Å^3
• Polar Surface Area: 64.28 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: 3.74
• LOG S: -4.83
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 7