N-methyl-1-(piperidin-3-ylmethyl)-N-(pyridin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 667950
• Molecular Formular: C16H22N6O
• Molecular Mass: 314.38548
• Monoisotopic Mass: 314.18550935
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)N(Cc1cnccc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CC1CCCNC1)Cc1cccnc1
• InChI: InChI=1S/C16H22N6O/c1-21(10-13-4-2-6-17-8-13)16(23)15-12-22(20-19-15)11-14-5-3-7-18-9-14/h2,4,6,8,12,14,18H,3,5,7,9-11H2,1H3
• InChIKey: FFXSXTAYAINMNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-1-(piperidin-3-ylmethyl)-N-(pyridin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-methyl-1-(piperidin-3-ylmethyl)-N-(pyridin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-methyl-1-(piperidin-3-ylmethyl)-N-(pyridin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.9465215
• LogD (pH = 7.4): -2.4044516
• Log P: 0.35678914
• Molar Refractivity: 99.1495 cm^3
• Polarizability: 33.259113 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.69
• LOG S: -0.92
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5