N-(4-fluoro-2-methylphenyl)-3-{1-[2-(pyridin-2-ylsulfanyl)acetyl]piperidin-3-yl}propanamide

• ChemBase ID: 518660
• Molecular Formular: C22H26FN3O2S
• Molecular Mass: 415.5241432
• Monoisotopic Mass: 415.17297631
• SMILES: N1(C(=O)CSc2ncccc2)CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)C(=O)CSc1ccccn1
• InChI: InChI=1S/C22H26FN3O2S/c1-16-13-18(23)8-9-19(16)25-20(27)10-7-17-5-4-12-26(14-17)22(28)15-29-21-6-2-3-11-24-21/h2-3,6,8-9,11,13,17H,4-5,7,10,12,14-15H2,1H3,(H,25,27)
• InChIKey: NRCUVQLPTUOZPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluoro-2-methylphenyl)-3-{1-[2-(pyridin-2-ylsulfanyl)acetyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-(4-fluoro-2-methylphenyl)-3-{1-[2-(pyridin-2-ylsulfanyl)acetyl]piperidin-3-yl}propanamide
• Synonyms: N-(4-fluoro-2-methylphenyl)-3-{1-[(2-pyridinylthio)acetyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.628521
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6571195
• LogD (pH = 7.4): 3.6599307
• Log P: 3.6599667
• Molar Refractivity: 115.8372 cm^3
• Polarizability: 43.610836 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.92
• LOG S: -6.03
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 7