1-{3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}-3-(pyridin-4-yl)propan-1-one

• ChemBase ID: 856851
• Molecular Formular: C21H24N2O2S
• Molecular Mass: 368.49246
• Monoisotopic Mass: 368.15584902
• SMILES: N1(C(=O)CCc2ccncc2)CC(C(=O)c2c(SC)cccc2)CCC1
• Canonical SMILES: CSc1ccccc1C(=O)C1CCCN(C1)C(=O)CCc1ccncc1
• InChI: InChI=1S/C21H24N2O2S/c1-26-19-7-3-2-6-18(19)21(25)17-5-4-14-23(15-17)20(24)9-8-16-10-12-22-13-11-16/h2-3,6-7,10-13,17H,4-5,8-9,14-15H2,1H3
• InChIKey: IGXGMRSYLMHWQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}-3-(pyridin-4-yl)propan-1-one
• IUPAC Traditional name: 1-{3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}-3-(pyridin-4-yl)propan-1-one
• Synonyms: [2-(methylthio)phenyl]{1-[3-(4-pyridinyl)propanoyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Log P: 3.0897741
• Molar Refractivity: 106.2292 cm^3
• Polarizability: 41.01666 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 16.090025
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9732084
• LogD (pH = 7.4): 3.0880332

供应商提供(Chembridge)

• Log P: 2.58
• LOG S: -3.92
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 0