1-{3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase ID: 536575
• Molecular Formular: C19H24N4O2S
• Molecular Mass: 372.48446
• Monoisotopic Mass: 372.16199703
• SMILES: N1(C(=O)CCCn2ncnc2)CC(C(=O)c2ccc(SC)cc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)C(=O)CCCn1ncnc1
• InChI: InChI=1S/C19H24N4O2S/c1-26-17-8-6-15(7-9-17)19(25)16-4-2-10-22(12-16)18(24)5-3-11-23-14-20-13-21-23/h6-9,13-14,16H,2-5,10-12H2,1H3
• InChIKey: LQOVCLSBMFHFDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-{3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}-4-(1,2,4-triazol-1-yl)butan-1-one
• Synonyms: [4-(methylthio)phenyl]{1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.39541
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.969882
• LogD (pH = 7.4): 1.9701242
• Log P: 1.9701273
• Molar Refractivity: 116.094 cm^3
• Polarizability: 39.68833 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.35
• LOG S: -3.33
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 6