N-[(2-methoxyphenyl)methyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 843208
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CNC(=O)c1nnn(c1)CC1CCCNC1
• InChI: InChI=1S/C17H23N5O2/c1-24-16-7-3-2-6-14(16)10-19-17(23)15-12-22(21-20-15)11-13-5-4-8-18-9-13/h2-3,6-7,12-13,18H,4-5,8-11H2,1H3,(H,19,23)
• InChIKey: GTERMIOBBGXUKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.670647
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0378797
• LogD (pH = 7.4): -1.5659856
• Log P: 1.0333529
• Molar Refractivity: 102.8729 cm^3
• Polarizability: 34.83528 Å^3
• Polar Surface Area: 81.07 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: 0.84
• LOG S: -2.32
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 6