3-methyl-1-(1-{6-[3-(methylsulfanyl)phenyl]pyridine-3-carbonyl}piperidin-3-yl)butan-1-one

• ChemBase ID: 556039
• Molecular Formular: C23H28N2O2S
• Molecular Mass: 396.54562
• Monoisotopic Mass: 396.18714915
• SMILES: N1(C(=O)c2cnc(c3cc(SC)ccc3)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CSc1cccc(c1)c1ccc(cn1)C(=O)N1CCCC(C1)C(=O)CC(C)C
• InChI: InChI=1S/C23H28N2O2S/c1-16(2)12-22(26)19-7-5-11-25(15-19)23(27)18-9-10-21(24-14-18)17-6-4-8-20(13-17)28-3/h4,6,8-10,13-14,16,19H,5,7,11-12,15H2,1-3H3
• InChIKey: KBZJEMVHXYTDKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(1-{6-[3-(methylsulfanyl)phenyl]pyridine-3-carbonyl}piperidin-3-yl)butan-1-one
• IUPAC Traditional name: 3-methyl-1-(1-{6-[3-(methylsulfanyl)phenyl]pyridine-3-carbonyl}piperidin-3-yl)butan-1-one
• Synonyms: 3-methyl-1-[1-({6-[3-(methylthio)phenyl]pyridin-3-yl}carbonyl)piperidin-3-yl]butan-1-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.924387
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.7044272
• LogD (pH = 7.4): 4.7056108
• Log P: 4.705626
• Molar Refractivity: 115.8515 cm^3
• Polarizability: 45.87739 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.12
• LOG S: -4.75
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 6