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

• ChemBase ID: 862865
• Molecular Formular: C18H20N2OS
• Molecular Mass: 312.4292
• Monoisotopic Mass: 312.12963427
• SMILES: C(=O)(N1CCC(Sc2c(C)cccc2)CC1)c1ncccc1
• Canonical SMILES: Cc1ccccc1SC1CCN(CC1)C(=O)c1ccccn1
• InChI: InChI=1S/C18H20N2OS/c1-14-6-2-3-8-17(14)22-15-9-12-20(13-10-15)18(21)16-7-4-5-11-19-16/h2-8,11,15H,9-10,12-13H2,1H3
• InChIKey: ZXNFTYDJOQPAPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1833656
• LogD (pH = 7.4): 3.183381
• Log P: 3.1833813
• Molar Refractivity: 91.8204 cm^3
• Polarizability: 35.15413 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.77
• LOG S: -3.84
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3