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

• ChemBase ID: 329482
• Molecular Formular: C16H31N5
• Molecular Mass: 293.45084
• Monoisotopic Mass: 293.25794602
• SMILES: n1nc(cn1CC1CN(CCC1)CCCCCC)CNC
• Canonical SMILES: CCCCCCN1CCCC(C1)Cn1nnc(c1)CNC
• InChI: InChI=1S/C16H31N5/c1-3-4-5-6-9-20-10-7-8-15(12-20)13-21-14-16(11-17-2)18-19-21/h14-15,17H,3-13H2,1-2H3
• InChIKey: FODGIXRBPMJGQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.4801514
• LogD (pH = 7.4): -0.7006337
• Log P: 2.4020507
• Molar Refractivity: 99.2901 cm^3
• Polarizability: 34.28533 Å^3
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.59
• LOG S: -2.55
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 11