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

• ChemBase ID: 729830
• Molecular Formular: C16H22N4O2S
• Molecular Mass: 334.43648
• Monoisotopic Mass: 334.14634696
• SMILES: n1nc(sc1CNC(=O)C1CN(Cc2occc2)CCC1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)C1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C16H22N4O2S/c1-2-14-18-19-15(23-14)9-17-16(21)12-5-3-7-20(10-12)11-13-6-4-8-22-13/h4,6,8,12H,2-3,5,7,9-11H2,1H3,(H,17,21)
• InChIKey: HFYRXNWCXLQNND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.790051
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8273487
• LogD (pH = 7.4): -0.07016435
• Log P: 1.016927
• Molar Refractivity: 90.2768 cm^3
• Polarizability: 34.086433 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: 0.72
• LOG S: -2.25
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6