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

• ChemBase ID: 544643
• Molecular Formular: C18H26N4OS
• Molecular Mass: 346.49024
• Monoisotopic Mass: 346.18273247
• SMILES: n1n(cc(n1)CC(O)C)C1CCN(Cc2cc(SC)ccc2)CC1
• Canonical SMILES: CSc1cccc(c1)CN1CCC(CC1)n1nnc(c1)CC(O)C
• InChI: InChI=1S/C18H26N4OS/c1-14(23)10-16-13-22(20-19-16)17-6-8-21(9-7-17)12-15-4-3-5-18(11-15)24-2/h3-5,11,13-14,17,23H,6-10,12H2,1-2H3
• InChIKey: HVOIWCINHOSARL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.265015
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.37819844
• LogD (pH = 7.4): 1.3915582
• Log P: 2.3674364
• Molar Refractivity: 111.5529 cm^3
• Polarizability: 38.566288 Å^3
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.15
• LOG S: -1.7
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 6