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

• ChemBase ID: 368882
• Molecular Formular: C17H25N5S
• Molecular Mass: 331.4789
• Monoisotopic Mass: 331.18306683
• SMILES: s1c(nnc1CCNC1CCN(c2c(c(ccc2)C)C)CC1)N
• Canonical SMILES: Nc1nnc(s1)CCNC1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C17H25N5S/c1-12-4-3-5-15(13(12)2)22-10-7-14(8-11-22)19-9-6-16-20-21-17(18)23-16/h3-5,14,19H,6-11H2,1-2H3,(H2,18,21)
• InChIKey: VYRZDCUQYOCNAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.976208
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7934203
• LogD (pH = 7.4): 0.31786424
• Log P: 2.416913
• Molar Refractivity: 98.8693 cm^3
• Polarizability: 36.242935 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.96
• LOG S: -2.28
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 5