2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide

• ChemBase ID: 545098
• Molecular Formular: C16H21N5O2S
• Molecular Mass: 347.43524
• Monoisotopic Mass: 347.14159594
• SMILES: c1(NC(=O)C(N2CCC(c3ncc(cc3)C)(CC2)O)C)scnn1
• Canonical SMILES: O=C(C(N1CCC(CC1)(O)c1ccc(cn1)C)C)Nc1nncs1
• InChI: InChI=1S/C16H21N5O2S/c1-11-3-4-13(17-9-11)16(23)5-7-21(8-6-16)12(2)14(22)19-15-20-18-10-24-15/h3-4,9-10,12,23H,5-8H2,1-2H3,(H,19,20,22)
• InChIKey: UDIHUOFVSYNGJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide
• IUPAC Traditional name: 2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide
• Synonyms: 2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-N-1,3,4-thiadiazol-2-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.176712
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.23515713
• LogD (pH = 7.4): 0.76453555
• Log P: 0.77841574
• Molar Refractivity: 94.3872 cm^3
• Polarizability: 35.112167 Å^3
• Polar Surface Area: 91.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.42
• LOG S: -2.69
• Polar Surface Area: 91.24 Å^2
• Rotatable Bonds: 4