1-{[4-(methylsulfanyl)phenyl]methyl}-3-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidine

• ChemBase ID: 664855
• Molecular Formular: C20H27N5OS
• Molecular Mass: 385.52628
• Monoisotopic Mass: 385.19363151
• SMILES: c1(nnn(c1)C1CN(Cc2ccc(SC)cc2)CCC1)C(=O)N1CCCC1
• Canonical SMILES: CSc1ccc(cc1)CN1CCCC(C1)n1nnc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C20H27N5OS/c1-27-18-8-6-16(7-9-18)13-23-10-4-5-17(14-23)25-15-19(21-22-25)20(26)24-11-2-3-12-24/h6-9,15,17H,2-5,10-14H2,1H3
• InChIKey: WDERRRPXGCFCFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(methylsulfanyl)phenyl]methyl}-3-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidine
• IUPAC Traditional name: 1-{[4-(methylsulfanyl)phenyl]methyl}-3-[4-(pyrrolidine-1-carbonyl)-1,2,3-triazol-1-yl]piperidine
• Synonyms: 1-[4-(methylthio)benzyl]-3-[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.62398267
• LogD (pH = 7.4): 2.3649065
• Log P: 2.9467695
• Molar Refractivity: 121.961 cm^3
• Polarizability: 41.98292 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.04
• LOG S: -3.79
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4