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

• ChemBase ID: 552531
• Molecular Formular: C22H26N4O2S
• Molecular Mass: 410.53244
• Monoisotopic Mass: 410.17764709
• SMILES: c1(nnc(s1)C)c1cc(NC(=O)C2CCN(Cc3oc(cc3)CC)CC2)ccc1
• Canonical SMILES: CCc1ccc(o1)CN1CCC(CC1)C(=O)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C22H26N4O2S/c1-3-19-7-8-20(28-19)14-26-11-9-16(10-12-26)21(27)23-18-6-4-5-17(13-18)22-25-24-15(2)29-22/h4-8,13,16H,3,9-12,14H2,1-2H3,(H,23,27)
• InChIKey: GPEKZERSAQBFAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.732846
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.38292035
• LogD (pH = 7.4): 2.1527877
• Log P: 3.1272666
• Molar Refractivity: 128.198 cm^3
• Polarizability: 44.226894 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: 3.17
• LOG S: -5.8
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5