N-[(2-fluorophenyl)methyl]-3-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidin-3-yl}propanamide

• ChemBase ID: 348900
• Molecular Formular: C22H28FN3O2S
• Molecular Mass: 417.5400232
• Monoisotopic Mass: 417.18862637
• SMILES: N1(C(=O)CCc2c(ncs2)C)CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)C(=O)CCc1scnc1C
• InChI: InChI=1S/C22H28FN3O2S/c1-16-20(29-15-25-16)9-11-22(28)26-12-4-5-17(14-26)8-10-21(27)24-13-18-6-2-3-7-19(18)23/h2-3,6-7,15,17H,4-5,8-14H2,1H3,(H,24,27)
• InChIKey: IBJBXBMRZJMHLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-fluorophenyl)methyl]-3-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-[(2-fluorophenyl)methyl]-3-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidin-3-yl}propanamide
• Synonyms: N-(2-fluorobenzyl)-3-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.896523
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6863842
• LogD (pH = 7.4): 2.6867135
• Log P: 2.6867177
• Molar Refractivity: 112.3491 cm^3
• Polarizability: 42.933853 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.79
• LOG S: -5.13
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 8