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

• ChemBase ID: 822203
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCc1c(c2c(o1)cccc2)C
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NCc1oc2c(c1C)cccc2
• InChI: InChI=1S/C19H23N5O2/c1-13-15-6-2-3-7-17(15)26-18(13)10-21-19(25)16-12-24(23-22-16)11-14-5-4-8-20-9-14/h2-3,6-7,12,14,20H,4-5,8-11H2,1H3,(H,21,25)
• InChIKey: IVPYVYYSJQLYCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.548914
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2876478
• LogD (pH = 7.4): -0.8153794
• Log P: 1.7612993
• Molar Refractivity: 110.1695 cm^3
• Polarizability: 38.44157 Å^3
• Polar Surface Area: 84.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.93
• LOG S: -3.42
• Polar Surface Area: 84.98 Å^2
• Rotatable Bonds: 5