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

• ChemBase ID: 455410
• Molecular Formular: C21H26FN3O2S
• Molecular Mass: 403.5134432
• Monoisotopic Mass: 403.17297631
• SMILES: C(=O)(N1CC(CCC(=O)NCc2c(F)cccc2)CCC1)Cc1nc(sc1)C
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C21H26FN3O2S/c1-15-24-18(14-28-15)11-21(27)25-10-4-5-16(13-25)8-9-20(26)23-12-17-6-2-3-7-19(17)22/h2-3,6-7,14,16H,4-5,8-13H2,1H3,(H,23,26)
• InChIKey: KTHGLYVBQFASDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.680492
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.485897
• LogD (pH = 7.4): 2.4872375
• Log P: 2.4872544
• Molar Refractivity: 107.2872 cm^3
• Polarizability: 41.101353 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: 3.48
• LOG S: -5.06
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 7