1-[(4,5-dimethylfuran-2-yl)methyl]-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-4-carboxamide

• ChemBase ID: 832014
• Molecular Formular: C22H26N4O2S
• Molecular Mass: 410.53244
• Monoisotopic Mass: 410.17764709
• SMILES: c1(nnc(s1)C)c1cc(NC(=O)C2CCN(Cc3oc(c(c3)C)C)CC2)ccc1
• Canonical SMILES: Cc1nnc(s1)c1cccc(c1)NC(=O)C1CCN(CC1)Cc1oc(c(c1)C)C
• InChI: InChI=1S/C22H26N4O2S/c1-14-11-20(28-15(14)2)13-26-9-7-17(8-10-26)21(27)23-19-6-4-5-18(12-19)22-25-24-16(3)29-22/h4-6,11-12,17H,7-10,13H2,1-3H3,(H,23,27)
• InChIKey: JEKWAFDNZJYDMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4,5-dimethylfuran-2-yl)methyl]-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[(4,5-dimethylfuran-2-yl)methyl]-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-4-carboxamide
• Synonyms: 1-[(4,5-dimethyl-2-furyl)methyl]-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.732847
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.26206857
• LogD (pH = 7.4): 2.0171251
• Log P: 3.1181655
• Molar Refractivity: 128.7152 cm^3
• Polarizability: 44.14971 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.08
• LOG S: -5.93
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5