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

• ChemBase ID: 709061
• Molecular Formular: C22H27N5
• Molecular Mass: 361.48328
• Monoisotopic Mass: 361.22664589
• SMILES: n1nc([nH]c1CCNC1CCN(c2cc(c3ccccc3)ccc2)CC1)C
• Canonical SMILES: Cc1nnc([nH]1)CCNC1CCN(CC1)c1cccc(c1)c1ccccc1
• InChI: InChI=1S/C22H27N5/c1-17-24-22(26-25-17)10-13-23-20-11-14-27(15-12-20)21-9-5-8-19(16-21)18-6-3-2-4-7-18/h2-9,16,20,23H,10-15H2,1H3,(H,24,25,26)
• InChIKey: NJEAACOPFOUASA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.437842
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7729694
• LogD (pH = 7.4): 0.16134438
• Log P: 2.3013983
• Molar Refractivity: 112.0299 cm^3
• Polarizability: 43.375538 Å^3
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.5
• LOG S: -2.96
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 6