1-(1-methyl-1H-pyrrole-2-carbonyl)-4-[(2-methylphenyl)sulfanyl]piperidine

• ChemBase ID: 526361
• Molecular Formular: C18H22N2OS
• Molecular Mass: 314.44508
• Monoisotopic Mass: 314.14528433
• SMILES: C(=O)(c1n(ccc1)C)N1CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1SC1CCN(CC1)C(=O)c1cccn1C
• InChI: InChI=1S/C18H22N2OS/c1-14-6-3-4-8-17(14)22-15-9-12-20(13-10-15)18(21)16-7-5-11-19(16)2/h3-8,11,15H,9-10,12-13H2,1-2H3
• InChIKey: SOSPAPXXUXGUCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methyl-1H-pyrrole-2-carbonyl)-4-[(2-methylphenyl)sulfanyl]piperidine
• IUPAC Traditional name: 4-[(2-methylphenyl)sulfanyl]-1-(1-methylpyrrole-2-carbonyl)piperidine
• Synonyms: 4-[(2-methylphenyl)thio]-1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2387645
• LogD (pH = 7.4): 3.2387645
• Log P: 3.2387645
• Molar Refractivity: 93.8823 cm^3
• Polarizability: 35.518795 Å^3
• Polar Surface Area: 25.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 2.28
• LOG S: -3.44
• Polar Surface Area: 25.24 Å^2
• Rotatable Bonds: 3