N-[2-(methylsulfanyl)phenyl]-4-[4-(pyridin-2-yl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide

• ChemBase ID: 375977
• Molecular Formular: C20H22N6OS
• Molecular Mass: 394.49328
• Monoisotopic Mass: 394.15758035
• SMILES: n1nc(cn1C1CCN(C(=O)Nc2c(SC)cccc2)CC1)c1ncccc1
• Canonical SMILES: CSc1ccccc1NC(=O)N1CCC(CC1)n1nnc(c1)c1ccccn1
• InChI: InChI=1S/C20H22N6OS/c1-28-19-8-3-2-7-17(19)22-20(27)25-12-9-15(10-13-25)26-14-18(23-24-26)16-6-4-5-11-21-16/h2-8,11,14-15H,9-10,12-13H2,1H3,(H,22,27)
• InChIKey: ZBHUGORDFFNYOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(methylsulfanyl)phenyl]-4-[4-(pyridin-2-yl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide
• IUPAC Traditional name: N-[2-(methylsulfanyl)phenyl]-4-[4-(pyridin-2-yl)-1,2,3-triazol-1-yl]piperidine-1-carboxamide
• Synonyms: N-[2-(methylthio)phenyl]-4-(4-pyridin-2-yl-1H-1,2,3-triazol-1-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.459655
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0110931
• LogD (pH = 7.4): 3.0110965
• Log P: 3.0111003
• Molar Refractivity: 123.1667 cm^3
• Polarizability: 43.458656 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.54
• LOG S: -3.39
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4