N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-3-(piperidin-3-yl)benzamide

• ChemBase ID: 465876
• Molecular Formular: C17H22N4O2S
• Molecular Mass: 346.44718
• Monoisotopic Mass: 346.14634696
• SMILES: n1c(noc1CNC(=O)c1cc(C2CNCCC2)ccc1)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)c1cccc(c1)C1CCCNC1
• InChI: InChI=1S/C17H22N4O2S/c1-24-11-15-20-16(23-21-15)10-19-17(22)13-5-2-4-12(8-13)14-6-3-7-18-9-14/h2,4-5,8,14,18H,3,6-7,9-11H2,1H3,(H,19,22)
• InChIKey: RDYPNOPHANZHKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-3-(piperidin-3-yl)benzamide
• IUPAC Traditional name: N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-3-(piperidin-3-yl)benzamide
• Synonyms: N-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-3-piperidin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.500892
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4403445
• LogD (pH = 7.4): -0.59835804
• Log P: 1.8943925
• Molar Refractivity: 97.0374 cm^3
• Polarizability: 36.388626 Å^3
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.53
• LOG S: -3.03
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 6