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

• ChemBase ID: 661029
• Molecular Formular: C20H20N4O3S
• Molecular Mass: 396.4628
• Monoisotopic Mass: 396.12561152
• SMILES: N1(C(=O)c2cocc2)C(C(=O)Nc2cc(c3nnc(s3)C)ccc2)CCCC1
• Canonical SMILES: O=C(C1CCCCN1C(=O)c1cocc1)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C20H20N4O3S/c1-13-22-23-19(28-13)14-5-4-6-16(11-14)21-18(25)17-7-2-3-9-24(17)20(26)15-8-10-27-12-15/h4-6,8,10-12,17H,2-3,7,9H2,1H3,(H,21,25)
• InChIKey: WIMXEQYHHGLUNM-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-2-carboxamide
• IUPAC Traditional name: 1-(furan-3-carbonyl)-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-2-carboxamide
• Synonyms: 1-(3-furoyl)-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-2-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.075128
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.308966
• LogD (pH = 7.4): 2.3089714
• Log P: 2.3089724
• Molar Refractivity: 118.5659 cm^3
• Polarizability: 40.135887 Å^3
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.15
• LOG S: -4.92
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 4