1-[3-(methylsulfanyl)butyl]-4-(4H-1,2,4-triazol-3-yl)piperidine

• ChemBase ID: 691536
• Molecular Formular: C12H22N4S
• Molecular Mass: 254.39488
• Monoisotopic Mass: 254.15651772
• SMILES: c1(nnc[nH]1)C1CCN(CCC(SC)C)CC1
• Canonical SMILES: CSC(CCN1CCC(CC1)c1[nH]cnn1)C
• InChI: InChI=1S/C12H22N4S/c1-10(17-2)3-6-16-7-4-11(5-8-16)12-13-9-14-15-12/h9-11H,3-8H2,1-2H3,(H,13,14,15)
• InChIKey: HWFCUYMALUHKHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(methylsulfanyl)butyl]-4-(4H-1,2,4-triazol-3-yl)piperidine
• IUPAC Traditional name: 1-[3-(methylsulfanyl)butyl]-4-(4H-1,2,4-triazol-3-yl)piperidine
• Synonyms: 1-[3-(methylthio)butyl]-4-(4H-1,2,4-triazol-3-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.791492
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5090609
• LogD (pH = 7.4): -1.096502
• Log P: 0.6698432
• Molar Refractivity: 75.7013 cm^3
• Polarizability: 28.457745 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.33
• LOG S: -1.18
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5