N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-4-amine

• ChemBase ID: 538276
• Molecular Formular: C20H26N6S
• Molecular Mass: 382.52564
• Monoisotopic Mass: 382.19396586
• SMILES: s1c(nnc1c1ccccc1)N1CCC(NC(c2nc(c[nH]2)C)CC)CC1
• Canonical SMILES: CCC(c1[nH]cc(n1)C)NC1CCN(CC1)c1nnc(s1)c1ccccc1
• InChI: InChI=1S/C20H26N6S/c1-3-17(18-21-13-14(2)22-18)23-16-9-11-26(12-10-16)20-25-24-19(27-20)15-7-5-4-6-8-15/h4-8,13,16-17,23H,3,9-12H2,1-2H3,(H,21,22)
• InChIKey: RBQNPDVPTPJGNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-4-amine
• IUPAC Traditional name: N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-4-amine
• Synonyms: N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.936204
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4456409
• LogD (pH = 7.4): 2.1468668
• Log P: 3.1109405
• Molar Refractivity: 121.0529 cm^3
• Polarizability: 42.349438 Å^3
• Polar Surface Area: 69.73 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: 2.83
• LOG S: -3.4
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 6