N-{2-[1-(furan-2-ylmethyl)piperidin-3-yl]ethyl}-1,3-thiazole-5-carboxamide

• ChemBase ID: 571563
• Molecular Formular: C16H21N3O2S
• Molecular Mass: 319.42184
• Monoisotopic Mass: 319.13544793
• SMILES: c1(C(=O)NCCC2CN(Cc3occc3)CCC2)scnc1
• Canonical SMILES: O=C(c1cncs1)NCCC1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C16H21N3O2S/c20-16(15-9-17-12-22-15)18-6-5-13-3-1-7-19(10-13)11-14-4-2-8-21-14/h2,4,8-9,12-13H,1,3,5-7,10-11H2,(H,18,20)
• InChIKey: CCOUVRZPJCTHBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[1-(furan-2-ylmethyl)piperidin-3-yl]ethyl}-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: N-{2-[1-(furan-2-ylmethyl)piperidin-3-yl]ethyl}-1,3-thiazole-5-carboxamide
• Synonyms: N-{2-[1-(2-furylmethyl)piperidin-3-yl]ethyl}-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.630883
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4969733
• LogD (pH = 7.4): 0.19623658
• Log P: 1.5554897
• Molar Refractivity: 86.8992 cm^3
• Polarizability: 32.971817 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.9
• LOG S: -2.3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 6