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

• ChemBase ID: 704630
• Molecular Formular: C16H21N5OS
• Molecular Mass: 331.43584
• Monoisotopic Mass: 331.14668132
• SMILES: n1c([nH]nc1)SCCNC1CCN(C(=O)c2ccccc2)CC1
• Canonical SMILES: O=C(c1ccccc1)N1CCC(CC1)NCCSc1ncn[nH]1
• InChI: InChI=1S/C16H21N5OS/c22-15(13-4-2-1-3-5-13)21-9-6-14(7-10-21)17-8-11-23-16-18-12-19-20-16/h1-5,12,14,17H,6-11H2,(H,18,19,20)
• InChIKey: KTOHWFJJXYCZAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.216668
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.622058
• LogD (pH = 7.4): -0.4784873
• Log P: -0.33028284
• Molar Refractivity: 94.4721 cm^3
• Polarizability: 35.443596 Å^3
• Polar Surface Area: 73.91 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: 0.69
• LOG S: -2.21
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 6