4-({4-[4-(3-methoxyphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)quinoline

• ChemBase ID: 773795
• Molecular Formular: C25H27N5OS
• Molecular Mass: 445.57978
• Monoisotopic Mass: 445.19363151
• SMILES: n1(c(nnc1SC)C1CCN(Cc2c3c(ncc2)cccc3)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(SC)nnc1C1CCN(CC1)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C25H27N5OS/c1-31-21-7-5-6-20(16-21)30-24(27-28-25(30)32-2)18-11-14-29(15-12-18)17-19-10-13-26-23-9-4-3-8-22(19)23/h3-10,13,16,18H,11-12,14-15,17H2,1-2H3
• InChIKey: KQQNPEDDPWNCRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({4-[4-(3-methoxyphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)quinoline
• IUPAC Traditional name: 4-({4-[4-(3-methoxyphenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)quinoline
• Synonyms: 4-({4-[4-(3-methoxyphenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]-1-piperidinyl}methyl)quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1848245
• LogD (pH = 7.4): 2.7435408
• Log P: 4.422573
• Molar Refractivity: 141.6189 cm^3
• Polarizability: 51.985954 Å^3
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.29
• LOG S: -5.49
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 4