6-{3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}pyridine-2-carbonitrile

• ChemBase ID: 825493
• Molecular Formular: C19H19N3OS
• Molecular Mass: 337.43866
• Monoisotopic Mass: 337.12488324
• SMILES: N1(c2nc(C#N)ccc2)CC(C(=O)c2ccc(SC)cc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)c1cccc(n1)C#N
• InChI: InChI=1S/C19H19N3OS/c1-24-17-9-7-14(8-10-17)19(23)15-4-3-11-22(13-15)18-6-2-5-16(12-20)21-18/h2,5-10,15H,3-4,11,13H2,1H3
• InChIKey: VADAMVJXORUWPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}pyridine-2-carbonitrile
• IUPAC Traditional name: 6-{3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}pyridine-2-carbonitrile
• Synonyms: 6-{3-[4-(methylthio)benzoyl]piperidin-1-yl}pyridine-2-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.266735
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.3112803
• LogD (pH = 7.4): 4.311493
• Log P: 4.311496
• Molar Refractivity: 98.7967 cm^3
• Polarizability: 37.25739 Å^3
• Polar Surface Area: 56.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.42
• LOG S: -4.85
• Polar Surface Area: 56.99 Å^2
• Rotatable Bonds: 4