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

• ChemBase ID: 696529
• Molecular Formular: C17H25N5O2
• Molecular Mass: 331.4127
• Monoisotopic Mass: 331.20082507
• SMILES: c1(nnn(c1)C1CCN(Cc2cocc2)CC1)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1nnn(c1)C1CCN(CC1)Cc1cocc1)C
• InChI: InChI=1S/C17H25N5O2/c1-13(2)9-18-17(23)16-11-22(20-19-16)15-3-6-21(7-4-15)10-14-5-8-24-12-14/h5,8,11-13,15H,3-4,6-7,9-10H2,1-2H3,(H,18,23)
• InChIKey: VDANGGFVNYILJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(furan-3-ylmethyl)piperidin-4-yl]-N-(2-methylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[1-(furan-3-ylmethyl)piperidin-4-yl]-N-(2-methylpropyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-[1-(3-furylmethyl)-4-piperidinyl]-N-isobutyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.722082
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.86287344
• LogD (pH = 7.4): 0.9025881
• Log P: 1.6162246
• Molar Refractivity: 103.2428 cm^3
• Polarizability: 34.719063 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.78
• LOG S: -3.15
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 5