N-[(2-fluorophenyl)methyl]-3-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-3-yl}propanamide

• ChemBase ID: 554412
• Molecular Formular: C22H26FN3O2S
• Molecular Mass: 415.5241432
• Monoisotopic Mass: 415.17297631
• SMILES: C(=O)(N1CC(CCC(=O)NCc2c(F)cccc2)CCC1)c1c(nccc1)SC
• Canonical SMILES: CSc1ncccc1C(=O)N1CCCC(C1)CCC(=O)NCc1ccccc1F
• InChI: InChI=1S/C22H26FN3O2S/c1-29-21-18(8-4-12-24-21)22(28)26-13-5-6-16(15-26)10-11-20(27)25-14-17-7-2-3-9-19(17)23/h2-4,7-9,12,16H,5-6,10-11,13-15H2,1H3,(H,25,27)
• InChIKey: OCWOHPWYEGZUOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-fluorophenyl)methyl]-3-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-[(2-fluorophenyl)methyl]-3-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-3-yl}propanamide
• Synonyms: N-(2-fluorobenzyl)-3-(1-{[2-(methylthio)-3-pyridinyl]carbonyl}-3-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.510527
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3441074
• LogD (pH = 7.4): 3.34438
• Log P: 3.3443835
• Molar Refractivity: 114.8742 cm^3
• Polarizability: 43.484604 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: 2.77
• LOG S: -5.69
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6