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

• ChemBase ID: 639016
• Molecular Formular: C16H22N6O
• Molecular Mass: 314.38548
• Monoisotopic Mass: 314.18550935
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCCc1cnccc1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NCCc1cccnc1
• InChI: InChI=1S/C16H22N6O/c23-16(19-8-5-13-3-1-6-17-9-13)15-12-22(21-20-15)11-14-4-2-7-18-10-14/h1,3,6,9,12,14,18H,2,4-5,7-8,10-11H2,(H,19,23)
• InChIKey: VHOPVHGVYLUTQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.744849
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.900118
• LogD (pH = 7.4): -2.3388157
• Log P: 0.27315077
• Molar Refractivity: 99.0078 cm^3
• Polarizability: 33.261124 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.45
• LOG S: -1.12
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 6