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

• ChemBase ID: 395548
• Molecular Formular: C20H23N3O2S
• Molecular Mass: 369.48052
• Monoisotopic Mass: 369.15109799
• SMILES: N1(C(=O)CCc2nccnc2)CC(C(=O)c2c(SC)cccc2)CCC1
• Canonical SMILES: CSc1ccccc1C(=O)C1CCCN(C1)C(=O)CCc1cnccn1
• InChI: InChI=1S/C20H23N3O2S/c1-26-18-7-3-2-6-17(18)20(25)15-5-4-12-23(14-15)19(24)9-8-16-13-21-10-11-22-16/h2-3,6-7,10-11,13,15H,4-5,8-9,12,14H2,1H3
• InChIKey: SIOGJZKGGAXDBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.090025
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.746013
• LogD (pH = 7.4): 1.7460176
• Log P: 1.7460177
• Molar Refractivity: 103.6485 cm^3
• Polarizability: 40.122166 Å^3
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.62
• LOG S: -3.31
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 5