N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-4-(piperidin-1-ylmethyl)benzamide

• ChemBase ID: 372653
• Molecular Formular: C17H23N5OS
• Molecular Mass: 345.46242
• Monoisotopic Mass: 345.16233138
• SMILES: s1c(nnc1N)C(NC(=O)c1ccc(CN2CCCCC2)cc1)C
• Canonical SMILES: CC(c1nnc(s1)N)NC(=O)c1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C17H23N5OS/c1-12(16-20-21-17(18)24-16)19-15(23)14-7-5-13(6-8-14)11-22-9-3-2-4-10-22/h5-8,12H,2-4,9-11H2,1H3,(H2,18,21)(H,19,23)
• InChIKey: BLZXVSNRELFKOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-4-(piperidin-1-ylmethyl)benzamide
• IUPAC Traditional name: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-4-(piperidin-1-ylmethyl)benzamide
• Synonyms: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-4-(1-piperidinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.022428
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.337447
• LogD (pH = 7.4): 0.27979764
• Log P: 1.836099
• Molar Refractivity: 98.6562 cm^3
• Polarizability: 36.341866 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.51
• LOG S: -3.01
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 5