1-(furan-2-ylmethyl)-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}piperidine-3-carboxamide

• ChemBase ID: 742310
• Molecular Formular: C17H24N4O2S
• Molecular Mass: 348.46306
• Monoisotopic Mass: 348.16199703
• SMILES: c1(c(snn1)CNC(=O)C1CN(Cc2occc2)CCC1)C(C)C
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCc1snnc1C(C)C
• InChI: InChI=1S/C17H24N4O2S/c1-12(2)16-15(24-20-19-16)9-18-17(22)13-5-3-7-21(10-13)11-14-6-4-8-23-14/h4,6,8,12-13H,3,5,7,9-11H2,1-2H3,(H,18,22)
• InChIKey: LSAWPICOVXGXPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-(furan-2-ylmethyl)-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]piperidine-3-carboxamide
• Synonyms: 1-(2-furylmethyl)-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.569773
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4137749
• LogD (pH = 7.4): 1.3414873
• Log P: 2.4411833
• Molar Refractivity: 94.426 cm^3
• Polarizability: 35.93015 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.0
• LOG S: -3.45
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6