{[1-(1-hexylpiperidin-4-yl)-1H-1,2,3-triazol-4-yl]methyl}(methyl)amine

• ChemBase ID: 850711
• Molecular Formular: C15H29N5
• Molecular Mass: 279.42426
• Monoisotopic Mass: 279.24229595
• SMILES: n1n(cc(n1)CNC)C1CCN(CC1)CCCCCC
• Canonical SMILES: CCCCCCN1CCC(CC1)n1nnc(c1)CNC
• InChI: InChI=1S/C15H29N5/c1-3-4-5-6-9-19-10-7-15(8-11-19)20-13-14(12-16-2)17-18-20/h13,15-16H,3-12H2,1-2H3
• InChIKey: REWMKPZTMBSHEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-(1-hexylpiperidin-4-yl)-1H-1,2,3-triazol-4-yl]methyl}(methyl)amine
• IUPAC Traditional name: {[1-(1-hexylpiperidin-4-yl)-1,2,3-triazol-4-yl]methyl}(methyl)amine
• Synonyms: 1-[1-(1-hexylpiperidin-4-yl)-1H-1,2,3-triazol-4-yl]-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.9037206
• LogD (pH = 7.4): -0.83056194
• Log P: 1.8998932
• Molar Refractivity: 94.5709 cm^3
• Polarizability: 32.441673 Å^3
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.54
• LOG S: -1.55
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 10