1-(3-{[4-(2-aminopropan-2-yl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2,2-dimethylbutan-1-one

• ChemBase ID: 357628
• Molecular Formular: C17H31N5O
• Molecular Mass: 321.46094
• Monoisotopic Mass: 321.25286064
• SMILES: c1(nnn(c1)CC1CN(C(=O)C(CC)(C)C)CCC1)C(N)(C)C
• Canonical SMILES: CCC(C(=O)N1CCCC(C1)Cn1nnc(c1)C(N)(C)C)(C)C
• InChI: InChI=1S/C17H31N5O/c1-6-16(2,3)15(23)21-9-7-8-13(10-21)11-22-12-14(19-20-22)17(4,5)18/h12-13H,6-11,18H2,1-5H3
• InChIKey: AFNWJRDVZLKZDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[4-(2-aminopropan-2-yl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2,2-dimethylbutan-1-one
• IUPAC Traditional name: 1-(3-{[4-(2-aminopropan-2-yl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2,2-dimethylbutan-1-one
• Synonyms: 2-(1-{[1-(2,2-dimethylbutanoyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)propan-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.59074175
• LogD (pH = 7.4): 0.88767654
• Log P: 2.2289636
• Molar Refractivity: 103.2217 cm^3
• Polarizability: 35.885292 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.74
• LOG S: -2.18
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 5