1-(piperidin-3-ylmethyl)-N-[2-(1H-1,2,3-triazol-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 462955
• Molecular Formular: C13H20N8O
• Molecular Mass: 304.3509
• Monoisotopic Mass: 304.1760073
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCCn1nncc1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NCCn1nncc1
• InChI: InChI=1S/C13H20N8O/c22-13(15-4-6-20-7-5-16-18-20)12-10-21(19-17-12)9-11-2-1-3-14-8-11/h5,7,10-11,14H,1-4,6,8-9H2,(H,15,22)
• InChIKey: DMPATSATGOINEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperidin-3-ylmethyl)-N-[2-(1H-1,2,3-triazol-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(piperidin-3-ylmethyl)-N-[2-(1,2,3-triazol-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(piperidin-3-ylmethyl)-N-[2-(1H-1,2,3-triazol-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.728388
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.7559896
• LogD (pH = 7.4): -3.284229
• Log P: -0.6759334
• Molar Refractivity: 103.1465 cm^3
• Polarizability: 30.162712 Å^3
• Polar Surface Area: 102.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.37
• LOG S: -1.56
• Polar Surface Area: 102.55 Å^2
• Rotatable Bonds: 6