1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidine

• ChemBase ID: 502086
• Molecular Formular: C17H24N4OS
• Molecular Mass: 332.46366
• Monoisotopic Mass: 332.16708241
• SMILES: n1(c(nnc1SC)CC1CCN(CC1)C/C=C/c1occc1)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)C/C=C/c1ccco1
• InChI: InChI=1S/C17H24N4OS/c1-20-16(18-19-17(20)23-2)13-14-7-10-21(11-8-14)9-3-5-15-6-4-12-22-15/h3-6,12,14H,7-11,13H2,1-2H3/b5-3+
• InChIKey: BOFKEGCMOACCSS-HWKANZROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidine
• IUPAC Traditional name: 1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-4-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}piperidine
• Synonyms: 1-[(2E)-3-(2-furyl)prop-2-en-1-yl]-4-{[4-methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}piperidine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.17731932
• LogD (pH = 7.4): 1.9390991
• Log P: 2.6233947
• Molar Refractivity: 98.4221 cm^3
• Polarizability: 36.521572 Å^3
• Polar Surface Area: 47.09 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 0
• Log P: 1.92
• LOG S: -2.26
• Polar Surface Area: 47.09 Å^2