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

• ChemBase ID: 755167
• Molecular Formular: C22H24N4O4S
• Molecular Mass: 440.51536
• Monoisotopic Mass: 440.15182627
• SMILES: N1(C(=O)c2oc(cc2)COC)C(C(=O)Nc2cc(c3nnc(s3)C)ccc2)CCCC1
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCCCC1C(=O)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C22H24N4O4S/c1-14-24-25-21(31-14)15-6-5-7-16(12-15)23-20(27)18-8-3-4-11-26(18)22(28)19-10-9-17(30-19)13-29-2/h5-7,9-10,12,18H,3-4,8,11,13H2,1-2H3,(H,23,27)
• InChIKey: CWINGFFDEHIOAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(methoxymethyl)furan-2-carbonyl]-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-2-carboxamide
• IUPAC Traditional name: 1-[5-(methoxymethyl)furan-2-carbonyl]-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-2-carboxamide
• Synonyms: 1-[5-(methoxymethyl)-2-furoyl]-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-2-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.075053
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.024745
• LogD (pH = 7.4): 2.0247505
• Log P: 2.0247514
• Molar Refractivity: 129.888 cm^3
• Polarizability: 44.524544 Å^3
• Polar Surface Area: 97.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.93
• LOG S: -5.87
• Polar Surface Area: 97.56 Å^2
• Rotatable Bonds: 5