2-propyl-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

• ChemBase ID: 408002
• Molecular Formular: C17H23N3OS2
• Molecular Mass: 349.51402
• Monoisotopic Mass: 349.12825437
• SMILES: c1(nc(sc1)CCC)C(=O)NC1CCN(Cc2sccc2)CC1
• Canonical SMILES: CCCc1scc(n1)C(=O)NC1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C17H23N3OS2/c1-2-4-16-19-15(12-23-16)17(21)18-13-6-8-20(9-7-13)11-14-5-3-10-22-14/h3,5,10,12-13H,2,4,6-9,11H2,1H3,(H,18,21)
• InChIKey: XCGBUAIPMTUGPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-propyl-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-propyl-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
• Synonyms: 2-propyl-N-[1-(2-thienylmethyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.732652
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2267705
• LogD (pH = 7.4): 1.9910063
• Log P: 3.0245352
• Molar Refractivity: 95.4917 cm^3
• Polarizability: 36.505028 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.03
• LOG S: -3.48
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6