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

• ChemBase ID: 547836
• Molecular Formular: C21H26N4O3S
• Molecular Mass: 414.52114
• Monoisotopic Mass: 414.17256171
• SMILES: N1(C(=O)C2CCOCC2)C(C(=O)Nc2cc(c3nnc(s3)C)ccc2)CCCC1
• Canonical SMILES: O=C(C1CCCCN1C(=O)C1CCOCC1)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C21H26N4O3S/c1-14-23-24-20(29-14)16-5-4-6-17(13-16)22-19(26)18-7-2-3-10-25(18)21(27)15-8-11-28-12-9-15/h4-6,13,15,18H,2-3,7-12H2,1H3,(H,22,26)
• InChIKey: MSRCDIUSDOREPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(oxane-4-carbonyl)piperidine-2-carboxamide
• IUPAC Traditional name: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(oxane-4-carbonyl)piperidine-2-carboxamide
• Synonyms: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(tetrahydro-2H-pyran-4-ylcarbonyl)-2-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.080668
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7355512
• LogD (pH = 7.4): 1.7355573
• Log P: 1.7355583
• Molar Refractivity: 124.1327 cm^3
• Polarizability: 43.047306 Å^3
• Polar Surface Area: 84.42 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: 1.04
• LOG S: -5.19
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 4