1-(3-phenylphenyl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]piperidin-4-amine

• ChemBase ID: 519697
• Molecular Formular: C21H25N5S
• Molecular Mass: 379.5217
• Monoisotopic Mass: 379.18306683
• SMILES: n1[nH]c(cn1)SCCNC1CCN(c2cc(c3ccccc3)ccc2)CC1
• Canonical SMILES: C(NC1CCN(CC1)c1cccc(c1)c1ccccc1)CSc1cnn[nH]1
• InChI: InChI=1S/C21H25N5S/c1-2-5-17(6-3-1)18-7-4-8-20(15-18)26-12-9-19(10-13-26)22-11-14-27-21-16-23-25-24-21/h1-8,15-16,19,22H,9-14H2,(H,23,24,25)
• InChIKey: ITHZMTKYPFYWFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-phenylphenyl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]piperidin-4-amine
• IUPAC Traditional name: 1-(3-phenylphenyl)-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]piperidin-4-amine
• Synonyms: 1-(3-biphenylyl)-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]-4-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.370524
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.47975203
• LogD (pH = 7.4): 1.6588163
• Log P: 1.9278893
• Molar Refractivity: 114.128 cm^3
• Polarizability: 44.73114 Å^3
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.94
• LOG S: -4.33
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 7