1-[4-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}methyl)thiophen-2-yl]ethan-1-one

• ChemBase ID: 365756
• Molecular Formular: C16H21N3O2S
• Molecular Mass: 319.42184
• Monoisotopic Mass: 319.13544793
• SMILES: n1c(noc1C)CC1CCN(Cc2cc(sc2)C(=O)C)CC1
• Canonical SMILES: Cc1onc(n1)CC1CCN(CC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C16H21N3O2S/c1-11(20)15-7-14(10-22-15)9-19-5-3-13(4-6-19)8-16-17-12(2)21-18-16/h7,10,13H,3-6,8-9H2,1-2H3
• InChIKey: CXHWRDXDSLEMGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}methyl)thiophen-2-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}methyl)thiophen-2-yl]ethanone
• Synonyms: 1-[4-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}methyl)-2-thienyl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.913761
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.47974882
• LogD (pH = 7.4): 2.0027833
• Log P: 2.2376835
• Molar Refractivity: 87.9459 cm^3
• Polarizability: 32.838165 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.1
• LOG S: -1.46
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 5