3-[1-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]pyridine

• ChemBase ID: 695917
• Molecular Formular: C20H23N5S
• Molecular Mass: 365.49512
• Monoisotopic Mass: 365.16741676
• SMILES: n1n(cc(n1)c1cnccc1)C1CCN(CC1)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CN1CCC(CC1)n1nnc(c1)c1cccnc1
• InChI: InChI=1S/C20H23N5S/c1-26-19-6-4-16(5-7-19)14-24-11-8-18(9-12-24)25-15-20(22-23-25)17-3-2-10-21-13-17/h2-7,10,13,15,18H,8-9,11-12,14H2,1H3
• InChIKey: DHLIBXFIWUDTHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.38888204
• LogD (pH = 7.4): 2.16495
• Log P: 3.2151296
• Molar Refractivity: 118.7483 cm^3
• Polarizability: 42.59688 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.65
• LOG S: -3.12
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 6