1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3-(piperidin-1-ylmethyl)piperidine

• ChemBase ID: 686368
• Molecular Formular: C16H29N5
• Molecular Mass: 291.43496
• Monoisotopic Mass: 291.24229595
• SMILES: c1(ncnn1CC)CN1CC(CN2CCCCC2)CCC1
• Canonical SMILES: CCn1ncnc1CN1CCCC(C1)CN1CCCCC1
• InChI: InChI=1S/C16H29N5/c1-2-21-16(17-14-18-21)13-20-10-6-7-15(12-20)11-19-8-4-3-5-9-19/h14-15H,2-13H2,1H3
• InChIKey: LZZNIWXQRWOCNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3-(piperidin-1-ylmethyl)piperidine
• IUPAC Traditional name: 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-(piperidin-1-ylmethyl)piperidine
• Synonyms: 1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3-(piperidin-1-ylmethyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.359296
• LogD (pH = 7.4): -1.2759258
• Log P: 1.4652871
• Molar Refractivity: 99.0661 cm^3
• Polarizability: 33.549587 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.0
• LOG S: -2.03
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 5