5-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}pyridine-2-carbonitrile

• ChemBase ID: 319166
• Molecular Formular: C19H19N3OS
• Molecular Mass: 337.43866
• Monoisotopic Mass: 337.12488324
• SMILES: C(=O)(N1CCC(Sc2c(C)cccc2)CC1)c1cnc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C19H19N3OS/c1-14-4-2-3-5-18(14)24-17-8-10-22(11-9-17)19(23)15-6-7-16(12-20)21-13-15/h2-7,13,17H,8-11H2,1H3
• InChIKey: OOUAYZSNWCRIPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}pyridine-2-carbonitrile
• IUPAC Traditional name: 5-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}pyridine-2-carbonitrile
• Synonyms: 5-({4-[(2-methylphenyl)thio]piperidin-1-yl}carbonyl)pyridine-2-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0394769
• LogD (pH = 7.4): 3.0394773
• Log P: 3.0394773
• Molar Refractivity: 97.542 cm^3
• Polarizability: 36.98221 Å^3
• Polar Surface Area: 56.99 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: 2.49
• LOG S: -4.05
• Polar Surface Area: 56.99 Å^2
• Rotatable Bonds: 3