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

• ChemBase ID: 495361
• Molecular Formular: C15H25N5O
• Molecular Mass: 291.3919
• Monoisotopic Mass: 291.20591045
• SMILES: c1(nnn(c1)C1CCN(C(=O)CC2CC2)CC1)C(N)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C(N)(C)C)CC1CC1
• InChI: InChI=1S/C15H25N5O/c1-15(2,16)13-10-20(18-17-13)12-5-7-19(8-6-12)14(21)9-11-3-4-11/h10-12H,3-9,16H2,1-2H3
• InChIKey: JBUNPVQWNADFNP-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-cyclopropylethan-1-one
• IUPAC Traditional name: 1-{4-[4-(2-aminopropan-2-yl)-1,2,3-triazol-1-yl]piperidin-1-yl}-2-cyclopropylethanone
• Synonyms: (1-{1-[1-(cyclopropylacetyl)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): -2.3676534
• LogD (pH = 7.4): -0.88789916
• Log P: 0.45109865
• Molar Refractivity: 92.1734 cm^3
• Polarizability: 31.482206 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.24
• LOG S: -1.58
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 4