2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 317164
• Molecular Formular: C17H22N4O2S2
• Molecular Mass: 378.51218
• Monoisotopic Mass: 378.11841796
• SMILES: s1c(nnc1N)SCC(=O)N1CC(Cc2ccccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CSc1nnc(s1)N)Cc1ccccc1
• InChI: InChI=1S/C17H22N4O2S2/c18-15-19-20-16(25-15)24-10-14(23)21-8-4-7-17(11-21,12-22)9-13-5-2-1-3-6-13/h1-3,5-6,22H,4,7-12H2,(H2,18,19)
• InChIKey: CMYUBUFCRBLPRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]ethanone
• Synonyms: (1-{[(5-amino-1,3,4-thiadiazol-2-yl)thio]acetyl}-3-benzyl-3-piperidinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.354929
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6140816
• LogD (pH = 7.4): 1.6140833
• Log P: 1.6140833
• Molar Refractivity: 103.1253 cm^3
• Polarizability: 38.760014 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.6
• LOG S: -3.53
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 6