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

• ChemBase ID: 426873
• Molecular Formular: C15H20N4O2S
• Molecular Mass: 320.4099
• Monoisotopic Mass: 320.1306969
• SMILES: c1(nonc1)C(=O)NCC1CCN(Cc2c(ccs2)C)CC1
• Canonical SMILES: O=C(c1nonc1)NCC1CCN(CC1)Cc1sccc1C
• InChI: InChI=1S/C15H20N4O2S/c1-11-4-7-22-14(11)10-19-5-2-12(3-6-19)8-16-15(20)13-9-17-21-18-13/h4,7,9,12H,2-3,5-6,8,10H2,1H3,(H,16,20)
• InChIKey: KCVRDINXLIRIIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.562584
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6684608
• LogD (pH = 7.4): -0.24689968
• Log P: 1.6604406
• Molar Refractivity: 86.8445 cm^3
• Polarizability: 32.04552 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.54
• LOG S: -3.71
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5