5-({3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}methyl)-1,2,4-oxadiazole-3-carboxamide

• ChemBase ID: 626408
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(nc(on1)CN1CC(CCc2c(C)cccc2)CCC1)C(=O)N
• Canonical SMILES: Cc1ccccc1CCC1CCCN(C1)Cc1onc(n1)C(=O)N
• InChI: InChI=1S/C18H24N4O2/c1-13-5-2-3-7-15(13)9-8-14-6-4-10-22(11-14)12-16-20-18(17(19)23)21-24-16/h2-3,5,7,14H,4,6,8-12H2,1H3,(H2,19,23)
• InChIKey: RXXHVXARNIMMHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}methyl)-1,2,4-oxadiazole-3-carboxamide
• IUPAC Traditional name: 5-({3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}methyl)-1,2,4-oxadiazole-3-carboxamide
• Synonyms: 5-({3-[2-(2-methylphenyl)ethyl]-1-piperidinyl}methyl)-1,2,4-oxadiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.183405
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5560561
• LogD (pH = 7.4): 2.9033737
• Log P: 3.041707
• Molar Refractivity: 94.2349 cm^3
• Polarizability: 35.103767 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.05
• LOG S: -4.2
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 6