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

• ChemBase ID: 613491
• Molecular Formular: C21H25N5S
• Molecular Mass: 379.5217
• Monoisotopic Mass: 379.18306683
• SMILES: s1c(nnc1c1ccccc1)N1CCC(NC(c2cnccc2)CC)CC1
• Canonical SMILES: CCC(c1cccnc1)NC1CCN(CC1)c1nnc(s1)c1ccccc1
• InChI: InChI=1S/C21H25N5S/c1-2-19(17-9-6-12-22-15-17)23-18-10-13-26(14-11-18)21-25-24-20(27-21)16-7-4-3-5-8-16/h3-9,12,15,18-19,23H,2,10-11,13-14H2,1H3
• InChIKey: WXOWDLZSXPSZJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.47272518
• LogD (pH = 7.4): 1.5262334
• Log P: 3.6550124
• Molar Refractivity: 121.9476 cm^3
• Polarizability: 42.87632 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.27
• LOG S: -2.45
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 6