2-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)-1H-indole

• ChemBase ID: 359401
• Molecular Formular: C22H24N2OS
• Molecular Mass: 364.50376
• Monoisotopic Mass: 364.1609344
• SMILES: c1([nH]c2c(c1)cccc2)CN1CC(C(=O)c2ccc(SC)cc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C22H24N2OS/c1-26-20-10-8-16(9-11-20)22(25)18-6-4-12-24(14-18)15-19-13-17-5-2-3-7-21(17)23-19/h2-3,5,7-11,13,18,23H,4,6,12,14-15H2,1H3
• InChIKey: GYADGFRVILIPIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)-1H-indole
• IUPAC Traditional name: 2-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)-1H-indole
• Synonyms: [1-(1H-indol-2-ylmethyl)-3-piperidinyl][4-(methylthio)phenyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.601344
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.109917
• LogD (pH = 7.4): 3.8700387
• Log P: 4.54488
• Molar Refractivity: 110.3686 cm^3
• Polarizability: 43.826794 Å^3
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.78
• LOG S: -4.97
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 4