N-[(2-fluorophenyl)methyl]-3-{1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl}propanamide

• ChemBase ID: 485254
• Molecular Formular: C20H24FN3O2S2
• Molecular Mass: 421.5518632
• Monoisotopic Mass: 421.12939724
• SMILES: c1(nc(sc1)SC)C(=O)N1CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: CSc1scc(n1)C(=O)N1CCCC(C1)CCC(=O)NCc1ccccc1F
• InChI: InChI=1S/C20H24FN3O2S2/c1-27-20-23-17(13-28-20)19(26)24-10-4-5-14(12-24)8-9-18(25)22-11-15-6-2-3-7-16(15)21/h2-3,6-7,13-14H,4-5,8-12H2,1H3,(H,22,25)
• InChIKey: ZZWOTDKLUQMLIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-fluorophenyl)methyl]-3-{1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-[(2-fluorophenyl)methyl]-3-{1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl}propanamide
• Synonyms: N-(2-fluorobenzyl)-3-(1-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-3-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.310537
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6964915
• LogD (pH = 7.4): 3.6964915
• Log P: 3.6964915
• Molar Refractivity: 111.0273 cm^3
• Polarizability: 42.2345 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: 2.6
• LOG S: -5.96
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6