1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-3-[2-(methylsulfanyl)benzoyl]piperidine

• ChemBase ID: 497916
• Molecular Formular: C20H24N2O2S
• Molecular Mass: 356.48176
• Monoisotopic Mass: 356.15584902
• SMILES: c1(C(=O)N2CC(C(=O)c3c(SC)cccc3)CCC2)c(cc([nH]1)C)C
• Canonical SMILES: CSc1ccccc1C(=O)C1CCCN(C1)C(=O)c1[nH]c(cc1C)C
• InChI: InChI=1S/C20H24N2O2S/c1-13-11-14(2)21-18(13)20(24)22-10-6-7-15(12-22)19(23)16-8-4-5-9-17(16)25-3/h4-5,8-9,11,15,21H,6-7,10,12H2,1-3H3
• InChIKey: BIQRILLLVMODMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-3-[2-(methylsulfanyl)benzoyl]piperidine
• IUPAC Traditional name: 1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-3-[2-(methylsulfanyl)benzoyl]piperidine
• Synonyms: {1-[(3,5-dimethyl-1H-pyrrol-2-yl)carbonyl]-3-piperidinyl}[2-(methylthio)phenyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.036441
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5955803
• LogD (pH = 7.4): 3.5955806
• Log P: 3.5955806
• Molar Refractivity: 104.5609 cm^3
• Polarizability: 39.254128 Å^3
• Polar Surface Area: 53.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.63
• LOG S: -5.75
• Polar Surface Area: 53.17 Å^2
• Rotatable Bonds: 3