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

• ChemBase ID: 618869
• Molecular Formular: C15H27N5O
• Molecular Mass: 293.40778
• Monoisotopic Mass: 293.22156051
• SMILES: c1(nnn(c1)C1CCN(C(=O)C(C)(C)C)CC1)C(N)(C)C
• Canonical SMILES: O=C(C(C)(C)C)N1CCC(CC1)n1nnc(c1)C(N)(C)C
• InChI: InChI=1S/C15H27N5O/c1-14(2,3)13(21)19-8-6-11(7-9-19)20-10-12(17-18-20)15(4,5)16/h10-11H,6-9,16H2,1-5H3
• InChIKey: IEYNDECCDRQLKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[4-(2-aminopropan-2-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-2,2-dimethylpropan-1-one
• IUPAC Traditional name: 1-{4-[4-(2-aminopropan-2-yl)-1,2,3-triazol-1-yl]piperidin-1-yl}-2,2-dimethylpropan-1-one
• Synonyms: (1-{1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}-1-methylethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5365151
• LogD (pH = 7.4): -0.05676042
• Log P: 1.2822374
• Molar Refractivity: 93.9015 cm^3
• Polarizability: 32.205826 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.97
• LOG S: -1.82
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 3