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

• ChemBase ID: 582869
• Molecular Formular: C17H31N5OS
• Molecular Mass: 353.52594
• Monoisotopic Mass: 353.22493164
• SMILES: n1(c(nnc1C1CCN(CC1)CCCSC)CN1CCOCC1)C
• Canonical SMILES: CSCCCN1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C17H31N5OS/c1-20-16(14-22-9-11-23-12-10-22)18-19-17(20)15-4-7-21(8-5-15)6-3-13-24-2/h15H,3-14H2,1-2H3
• InChIKey: NIJXVYDEZIMBFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.7599685
• LogD (pH = 7.4): -1.1143486
• Log P: 0.5319899
• Molar Refractivity: 103.0742 cm^3
• Polarizability: 39.075237 Å^3
• Polar Surface Area: 46.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.29
• LOG S: -1.87
• Polar Surface Area: 46.42 Å^2
• Rotatable Bonds: 7