3-{2-[(4-oxopiperidin-1-yl)methyl]phenyl}thiophene-2-carbonitrile

• ChemBase ID: 369746
• Molecular Formular: C17H16N2OS
• Molecular Mass: 296.38674
• Monoisotopic Mass: 296.09833414
• SMILES: c1(c(C#N)scc1)c1c(CN2CCC(=O)CC2)cccc1
• Canonical SMILES: N#Cc1sccc1c1ccccc1CN1CCC(=O)CC1
• InChI: InChI=1S/C17H16N2OS/c18-11-17-16(7-10-21-17)15-4-2-1-3-13(15)12-19-8-5-14(20)6-9-19/h1-4,7,10H,5-6,8-9,12H2
• InChIKey: GHKBEIOEVDWHLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(4-oxopiperidin-1-yl)methyl]phenyl}thiophene-2-carbonitrile
• IUPAC Traditional name: 3-{2-[(4-oxopiperidin-1-yl)methyl]phenyl}thiophene-2-carbonitrile
• Synonyms: 3-{2-[(4-oxo-1-piperidinyl)methyl]phenyl}-2-thiophenecarbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.962353
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5437891
• LogD (pH = 7.4): 3.287832
• Log P: 3.313809
• Molar Refractivity: 84.8238 cm^3
• Polarizability: 33.70487 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.59
• LOG S: -2.83
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 3