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

• ChemBase ID: 587652
• Molecular Formular: C26H30N4O2
• Molecular Mass: 430.542
• Monoisotopic Mass: 430.23687622
• SMILES: c1(nc(on1)CN1CC(C(=O)c2ncccc2)CCC1)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: Cc1ccc(cc1)C1(CCCC1)c1noc(n1)CN1CCCC(C1)C(=O)c1ccccn1
• InChI: InChI=1S/C26H30N4O2/c1-19-9-11-21(12-10-19)26(13-3-4-14-26)25-28-23(32-29-25)18-30-16-6-7-20(17-30)24(31)22-8-2-5-15-27-22/h2,5,8-12,15,20H,3-4,6-7,13-14,16-18H2,1H3
• InChIKey: GSEFFZVRULHOEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.381616
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.4764647
• LogD (pH = 7.4): 5.1727185
• Log P: 5.19529
• Molar Refractivity: 135.4171 cm^3
• Polarizability: 47.62943 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.9
• LOG S: -4.81
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 6