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

• ChemBase ID: 420359
• Molecular Formular: C21H25N5S
• Molecular Mass: 379.5217
• Monoisotopic Mass: 379.18306683
• SMILES: s1c(nnc1c1ccccc1)N1CCC(CC1)NCCCc1ccncc1
• Canonical SMILES: c1ccc(cc1)c1nnc(s1)N1CCC(CC1)NCCCc1ccncc1
• InChI: InChI=1S/C21H25N5S/c1-2-6-18(7-3-1)20-24-25-21(27-20)26-15-10-19(11-16-26)23-12-4-5-17-8-13-22-14-9-17/h1-3,6-9,13-14,19,23H,4-5,10-12,15-16H2
• InChIKey: ODFRZGJGRWJLPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.11341194
• LogD (pH = 7.4): 0.7319835
• Log P: 3.4491448
• Molar Refractivity: 122.3608 cm^3
• Polarizability: 42.80106 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.51
• LOG S: -1.8
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 7