1-{3-[(4-{[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)methyl]-2,4,6-trimethylphenyl}ethan-1-one

• ChemBase ID: 554004
• Molecular Formular: C21H31N5O
• Molecular Mass: 369.50374
• Monoisotopic Mass: 369.25286064
• SMILES: n1nc(cn1CC1CCN(Cc2c(c(c(cc2C)C)C(=O)C)C)CC1)CN
• Canonical SMILES: NCc1nnn(c1)CC1CCN(CC1)Cc1c(C)cc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C21H31N5O/c1-14-9-15(2)21(17(4)27)16(3)20(14)13-25-7-5-18(6-8-25)11-26-12-19(10-22)23-24-26/h9,12,18H,5-8,10-11,13,22H2,1-4H3
• InChIKey: OJKLHEGUQKORPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(4-{[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)methyl]-2,4,6-trimethylphenyl}ethan-1-one
• IUPAC Traditional name: 1-{3-[(4-{[4-(aminomethyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)methyl]-2,4,6-trimethylphenyl}ethanone
• Synonyms: 1-{3-[(4-{[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)methyl]-2,4,6-trimethylphenyl}ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.418322
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.7896414
• LogD (pH = 7.4): 0.6408453
• Log P: 2.537262
• Molar Refractivity: 121.6777 cm^3
• Polarizability: 41.853622 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.72
• LOG S: -2.36
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 6