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

• ChemBase ID: 670515
• Molecular Formular: C17H23N5O3S
• Molecular Mass: 377.46122
• Monoisotopic Mass: 377.15216062
• SMILES: c1(sc(nn1)COC)NC(=O)CN1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: COCc1nnc(s1)NC(=O)CN1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C17H23N5O3S/c1-12-3-4-13(18-9-12)17(24)5-7-22(8-6-17)10-14(23)19-16-21-20-15(26-16)11-25-2/h3-4,9,24H,5-8,10-11H2,1-2H3,(H,19,21,23)
• InChIKey: OYKAFVFTCVYEAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.188601
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.20720904
• LogD (pH = 7.4): 0.15088703
• Log P: 0.15859465
• Molar Refractivity: 100.7874 cm^3
• Polarizability: 37.674046 Å^3
• Polar Surface Area: 100.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.67
• LOG S: -2.69
• Polar Surface Area: 100.47 Å^2
• Rotatable Bonds: 6