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

• ChemBase ID: 537855
• Molecular Formular: C17H23N5OS
• Molecular Mass: 345.46242
• Monoisotopic Mass: 345.16233138
• SMILES: n1nc(cn1CC1CCN(C(=O)CSc2ccccc2)CC1)CN
• Canonical SMILES: NCc1nnn(c1)CC1CCN(CC1)C(=O)CSc1ccccc1
• InChI: InChI=1S/C17H23N5OS/c18-10-15-12-22(20-19-15)11-14-6-8-21(9-7-14)17(23)13-24-16-4-2-1-3-5-16/h1-5,12,14H,6-11,13,18H2
• InChIKey: QKBVICDLIHSIJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.848284
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6323082
• LogD (pH = 7.4): 0.032774445
• Log P: 0.9332297
• Molar Refractivity: 108.2153 cm^3
• Polarizability: 37.39762 Å^3
• Polar Surface Area: 77.04 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: 0.32
• LOG S: -3.3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 6