N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]-4-phenyl-1,2,3,6-tetrahydropyridine-1-carboxamide

• ChemBase ID: 530515
• Molecular Formular: C19H24N4OS
• Molecular Mass: 356.48506
• Monoisotopic Mass: 356.16708241
• SMILES: s1c(NC(=O)N2CC=C(CC2)c2ccccc2)nnc1C(CCC)C
• Canonical SMILES: CCCC(c1nnc(s1)NC(=O)N1CCC(=CC1)c1ccccc1)C
• InChI: InChI=1S/C19H24N4OS/c1-3-7-14(2)17-21-22-18(25-17)20-19(24)23-12-10-16(11-13-23)15-8-5-4-6-9-15/h4-6,8-10,14H,3,7,11-13H2,1-2H3,(H,20,22,24)
• InChIKey: PETKWXVGYJUCFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]-4-phenyl-1,2,3,6-tetrahydropyridine-1-carboxamide
• IUPAC Traditional name: N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboxamide
• Synonyms: N-[5-(1-methylbutyl)-1,3,4-thiadiazol-2-yl]-4-phenyl-3,6-dihydropyridine-1(2H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.286869
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.200026
• LogD (pH = 7.4): 4.1994987
• Log P: 4.2000337
• Molar Refractivity: 104.5213 cm^3
• Polarizability: 38.460308 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.23
• LOG S: -5.41
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5