3-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}benzonitrile

• ChemBase ID: 864300
• Molecular Formular: C20H20N2OS
• Molecular Mass: 336.4506
• Monoisotopic Mass: 336.12963427
• SMILES: C(=O)(N1CCC(Sc2c(C)cccc2)CC1)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)C(=O)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C20H20N2OS/c1-15-5-2-3-8-19(15)24-18-9-11-22(12-10-18)20(23)17-7-4-6-16(13-17)14-21/h2-8,13,18H,9-12H2,1H3
• InChIKey: WQRDWHWWKMLQCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}benzonitrile
• IUPAC Traditional name: 3-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}benzonitrile
• Synonyms: 3-({4-[(2-methylphenyl)thio]-1-piperidinyl}carbonyl)benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8712993
• LogD (pH = 7.4): 3.8712995
• Log P: 3.8712995
• Molar Refractivity: 100.0709 cm^3
• Polarizability: 37.878513 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: 2
• H Donor: 0
• Log P: 3.28
• LOG S: -4.72
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 3