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

• ChemBase ID: 345132
• Molecular Formular: C20H20N4O3S
• Molecular Mass: 396.4628
• Monoisotopic Mass: 396.12561152
• SMILES: c1(nnc(s1)C)c1cc(NC(=O)C2CCN(C(=O)c3cocc3)CC2)ccc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1cocc1)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C20H20N4O3S/c1-13-22-23-19(28-13)15-3-2-4-17(11-15)21-18(25)14-5-8-24(9-6-14)20(26)16-7-10-27-12-16/h2-4,7,10-12,14H,5-6,8-9H2,1H3,(H,21,25)
• InChIKey: LLPSFGZGNQRFBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 0.77
• LOG S: -5.41

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.732824
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8417709
• LogD (pH = 7.4): 1.8417771
• Log P: 1.8417773
• Molar Refractivity: 118.9759 cm^3
• Polarizability: 40.136066 Å^3
• Polar Surface Area: 88.33 Å^2