N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide

• ChemBase ID: 745931
• Molecular Formular: C19H24FN3OS2
• Molecular Mass: 393.5417632
• Monoisotopic Mass: 393.13448262
• SMILES: c1(nc(cs1)C)SCC(=O)N(C1CN(Cc2c(F)cccc2)CCC1)C
• Canonical SMILES: O=C(N(C1CCCN(C1)Cc1ccccc1F)C)CSc1scc(n1)C
• InChI: InChI=1S/C19H24FN3OS2/c1-14-12-25-19(21-14)26-13-18(24)22(2)16-7-5-9-23(11-16)10-15-6-3-4-8-17(15)20/h3-4,6,8,12,16H,5,7,9-11,13H2,1-2H3
• InChIKey: RYPXFAVXSDUQCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
• IUPAC Traditional name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
• Synonyms: N-[1-(2-fluorobenzyl)-3-piperidinyl]-N-methyl-2-[(4-methyl-1,3-thiazol-2-yl)thio]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.748547
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5958976
• LogD (pH = 7.4): 3.046211
• Log P: 3.234319
• Molar Refractivity: 105.9972 cm^3
• Polarizability: 40.785374 Å^3
• Polar Surface Area: 36.44 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: 4.3
• LOG S: -3.51
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 6