2-{3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}-1,3-thiazole-4-carboxamide

• ChemBase ID: 330117
• Molecular Formular: C17H20FN3O2S
• Molecular Mass: 349.4230032
• Monoisotopic Mass: 349.12602612
• SMILES: c1(nc(cs1)C(=O)N)N1CC(Cc2ccc(F)cc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1scc(n1)C(=O)N)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H20FN3O2S/c18-13-4-2-12(3-5-13)8-17(11-22)6-1-7-21(10-17)16-20-14(9-24-16)15(19)23/h2-5,9,22H,1,6-8,10-11H2,(H2,19,23)
• InChIKey: WUMAKXJZXBEDOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-{3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}-1,3-thiazole-4-carboxamide
• Synonyms: 2-[3-(4-fluorobenzyl)-3-(hydroxymethyl)piperidin-1-yl]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.158767
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6944652
• LogD (pH = 7.4): 2.6944664
• Log P: 2.6944664
• Molar Refractivity: 91.5735 cm^3
• Polarizability: 34.131958 Å^3
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.79
• LOG S: -2.42
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 5