N-({1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-3-yl}methyl)-1,3-thiazole-5-carboxamide

• ChemBase ID: 726022
• Molecular Formular: C17H21N3O2S
• Molecular Mass: 331.43254
• Monoisotopic Mass: 331.13544793
• SMILES: c1(C(=O)NCC2CN(C/C=C/c3occc3)CCC2)scnc1
• Canonical SMILES: O=C(c1cncs1)NCC1CCCN(C1)C/C=C/c1ccco1
• InChI: InChI=1S/C17H21N3O2S/c21-17(16-11-18-13-23-16)19-10-14-4-1-7-20(12-14)8-2-5-15-6-3-9-22-15/h2-3,5-6,9,11,13-14H,1,4,7-8,10,12H2,(H,19,21)/b5-2+
• InChIKey: GBBQRAQLFLOWIY-GORDUTHDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-3-yl}methyl)-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: N-({1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-3-yl}methyl)-1,3-thiazole-5-carboxamide
• Synonyms: N-({1-[(2E)-3-(2-furyl)prop-2-en-1-yl]piperidin-3-yl}methyl)-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.626459
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.501925
• LogD (pH = 7.4): 1.2258295
• Log P: 1.7623934
• Molar Refractivity: 92.518 cm^3
• Polarizability: 34.638275 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: 1.68
• LOG S: -3.05
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 6