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

• ChemBase ID: 383500
• Molecular Formular: C18H24N4OS2
• Molecular Mass: 376.53936
• Monoisotopic Mass: 376.13915341
• SMILES: s1c(nnc1N)SCC(=O)N1CCC(CC1)CCCc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)CCCc1ccccc1)CSc1nnc(s1)N
• InChI: InChI=1S/C18H24N4OS2/c19-17-20-21-18(25-17)24-13-16(23)22-11-9-15(10-12-22)8-4-7-14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13H2,(H2,19,20)
• InChIKey: FSPGDMZJJMLHKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(3-phenylpropyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(3-phenylpropyl)piperidin-1-yl]ethanone
• Synonyms: 5-({2-oxo-2-[4-(3-phenylpropyl)piperidin-1-yl]ethyl}thio)-1,3,4-thiadiazol-2-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 1
• Log P: 3.12
• LOG S: -4.61

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.450418
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3280356
• LogD (pH = 7.4): 3.3280373
• Log P: 3.3280373
• Molar Refractivity: 106.2315 cm^3
• Polarizability: 39.878075 Å^3
• Polar Surface Area: 72.11 Å^2