1-{4-[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-2-[(4-chlorophenyl)sulfanyl]ethan-1-one

• ChemBase ID: 852016
• Molecular Formular: C16H20ClN5OS
• Molecular Mass: 365.8809
• Monoisotopic Mass: 365.10770897
• SMILES: n1n(cc(n1)CN)C1CCN(C(=O)CSc2ccc(Cl)cc2)CC1
• Canonical SMILES: NCc1nnn(c1)C1CCN(CC1)C(=O)CSc1ccc(cc1)Cl
• InChI: InChI=1S/C16H20ClN5OS/c17-12-1-3-15(4-2-12)24-11-16(23)21-7-5-14(6-8-21)22-10-13(9-18)19-20-22/h1-4,10,14H,5-9,11,18H2
• InChIKey: MOZQNWVLGVHOMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-2-[(4-chlorophenyl)sulfanyl]ethan-1-one
• IUPAC Traditional name: 1-{4-[4-(aminomethyl)-1,2,3-triazol-1-yl]piperidin-1-yl}-2-[(4-chlorophenyl)sulfanyl]ethanone
• Synonyms: 1-[1-(1-{[(4-chlorophenyl)thio]acetyl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.847101
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4872472
• LogD (pH = 7.4): 0.17835009
• Log P: 1.0766736
• Molar Refractivity: 108.2021 cm^3
• Polarizability: 37.523666 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.47
• LOG S: -2.27
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 5