N-(2-hydroxyethyl)-1-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 610617
• Molecular Formular: C18H25N5O2S
• Molecular Mass: 375.4884
• Monoisotopic Mass: 375.17289607
• SMILES: c1(nnn(c1)C1CN(Cc2ccc(SC)cc2)CCC1)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nnn(c1)C1CCCN(C1)Cc1ccc(cc1)SC
• InChI: InChI=1S/C18H25N5O2S/c1-26-16-6-4-14(5-7-16)11-22-9-2-3-15(12-22)23-13-17(20-21-23)18(25)19-8-10-24/h4-7,13,15,24H,2-3,8-12H2,1H3,(H,19,25)
• InChIKey: UCAOJJWDZYSNAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-1-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-1-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-(2-hydroxyethyl)-1-{1-[4-(methylthio)benzyl]-3-piperidinyl}-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.693478
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.69678205
• LogD (pH = 7.4): 1.0443681
• Log P: 1.627194
• Molar Refractivity: 115.8156 cm^3
• Polarizability: 39.66317 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.17
• LOG S: -3.68
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 6