2-[4-(piperidin-3-yl)-1H-1,2,3-triazol-1-yl]-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase ID: 700396
• Molecular Formular: C13H21N5O
• Molecular Mass: 263.33874
• Monoisotopic Mass: 263.17461032
• SMILES: n1nc(cn1CC(=O)N1CCCC1)C1CNCCC1
• Canonical SMILES: O=C(N1CCCC1)Cn1nnc(c1)C1CCCNC1
• InChI: InChI=1S/C13H21N5O/c19-13(17-6-1-2-7-17)10-18-9-12(15-16-18)11-4-3-5-14-8-11/h9,11,14H,1-8,10H2
• InChIKey: ARQJNUYYJILAKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(piperidin-3-yl)-1H-1,2,3-triazol-1-yl]-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-[4-(piperidin-3-yl)-1,2,3-triazol-1-yl]-1-(pyrrolidin-1-yl)ethanone
• Synonyms: 3-[1-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-1,2,3-triazol-4-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.2551584
• LogD (pH = 7.4): -2.266843
• Log P: -0.064724155
• Molar Refractivity: 83.4287 cm^3
• Polarizability: 27.73649 Å^3
• Polar Surface Area: 63.05 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: 0.03
• LOG S: -2.46
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 3