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

• ChemBase ID: 498277
• Molecular Formular: C18H20N2OS
• Molecular Mass: 312.4292
• Monoisotopic Mass: 312.12963427
• SMILES: C(=O)(N1CCC(Sc2c(C)cccc2)CC1)c1ccncc1
• Canonical SMILES: O=C(c1ccncc1)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C18H20N2OS/c1-14-4-2-3-5-17(14)22-16-8-12-20(13-9-16)18(21)15-6-10-19-11-7-15/h2-7,10-11,16H,8-9,12-13H2,1H3
• InChIKey: ADRAAYLCGPKVBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7946594
• LogD (pH = 7.4): 2.7974946
• Log P: 2.797531
• Molar Refractivity: 92.1924 cm^3
• Polarizability: 35.148434 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: 2.39
• LOG S: -3.52
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3