1-(2,3-dihydro-1H-inden-2-yl)-4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidine

• ChemBase ID: 787668
• Molecular Formular: C19H26N4S
• Molecular Mass: 342.50154
• Monoisotopic Mass: 342.18781785
• SMILES: n1(c(nnc1SC)CC1CCN(C2Cc3c(C2)cccc3)CC1)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H26N4S/c1-22-18(20-21-19(22)24-2)11-14-7-9-23(10-8-14)17-12-15-5-3-4-6-16(15)13-17/h3-6,14,17H,7-13H2,1-2H3
• InChIKey: PKNSULMWCPTZJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.06912961
• LogD (pH = 7.4): 1.1278166
• Log P: 3.3415494
• Molar Refractivity: 103.4474 cm^3
• Polarizability: 38.942383 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.27
• LOG S: -2.62
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 4