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

• ChemBase ID: 517567
• Molecular Formular: C17H25N5OS
• Molecular Mass: 347.4783
• Monoisotopic Mass: 347.17798145
• SMILES: c1(nnn(c1)CC1CN(C(=O)Cc2cscc2)CCC1)C(N)(C)C
• Canonical SMILES: O=C(N1CCCC(C1)Cn1nnc(c1)C(N)(C)C)Cc1cscc1
• InChI: InChI=1S/C17H25N5OS/c1-17(2,18)15-11-22(20-19-15)10-14-4-3-6-21(9-14)16(23)8-13-5-7-24-12-13/h5,7,11-12,14H,3-4,6,8-10,18H2,1-2H3
• InChIKey: NLZGTTHPUMMGOF-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-(thiophen-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(3-{[4-(2-aminopropan-2-yl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2-(thiophen-3-yl)ethanone
• Synonyms: 2-(1-{[1-(3-thienylacetyl)-3-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)-2-propanamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 1.79
• LOG S: -3.26

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2200623
• LogD (pH = 7.4): 0.25835326
• Log P: 1.5996403
• Molar Refractivity: 106.746 cm^3
• Polarizability: 36.77703 Å^3
• Polar Surface Area: 77.04 Å^2