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

• ChemBase ID: 688855
• Molecular Formular: C17H20ClN3O2S
• Molecular Mass: 365.8776
• Monoisotopic Mass: 365.09647558
• SMILES: c1(nc(cs1)C(=O)N)N1CC(Cc2cc(Cl)ccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1scc(n1)C(=O)N)Cc1cccc(c1)Cl
• InChI: InChI=1S/C17H20ClN3O2S/c18-13-4-1-3-12(7-13)8-17(11-22)5-2-6-21(10-17)16-20-14(9-24-16)15(19)23/h1,3-4,7,9,22H,2,5-6,8,10-11H2,(H2,19,23)
• InChIKey: SPOWRIKFPFLLGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-{3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}-1,3-thiazole-4-carboxamide
• Synonyms: 2-[3-(3-chlorobenzyl)-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): 3.155808
• LogD (pH = 7.4): 3.1558092
• Log P: 3.1558092
• Molar Refractivity: 96.1619 cm^3
• Polarizability: 36.313118 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: 1.33
• LOG S: -3.0
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 5