3-[2-(1-cyclohexyl-1H-1,2,4-triazol-5-yl)ethyl]-1-methylpiperidine

• ChemBase ID: 341461
• Molecular Formular: C16H28N4
• Molecular Mass: 276.42032
• Monoisotopic Mass: 276.23139692
• SMILES: n1(c(ncn1)CCC1CN(CCC1)C)C1CCCCC1
• Canonical SMILES: CN1CCCC(C1)CCc1ncnn1C1CCCCC1
• InChI: InChI=1S/C16H28N4/c1-19-11-5-6-14(12-19)9-10-16-17-13-18-20(16)15-7-3-2-4-8-15/h13-15H,2-12H2,1H3
• InChIKey: UELLQCCUAGKQHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(1-cyclohexyl-1H-1,2,4-triazol-5-yl)ethyl]-1-methylpiperidine
• IUPAC Traditional name: 3-[2-(2-cyclohexyl-1,2,4-triazol-3-yl)ethyl]-1-methylpiperidine
• Synonyms: 3-[2-(1-cyclohexyl-1H-1,2,4-triazol-5-yl)ethyl]-1-methylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.50389373
• LogD (pH = 7.4): 0.899654
• Log P: 2.8346713
• Molar Refractivity: 94.4158 cm^3
• Polarizability: 31.94534 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: 2.68
• LOG S: -2.5
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 4