1-({1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 560918
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: c1(nnn(c1)CC1CN(C/C=C/c2occc2)CCC1)C(=O)O
• Canonical SMILES: OC(=O)c1nnn(c1)CC1CCCN(C1)C/C=C/c1ccco1
• InChI: InChI=1S/C16H20N4O3/c21-16(22)15-12-20(18-17-15)11-13-4-1-7-19(10-13)8-2-5-14-6-3-9-23-14/h2-3,5-6,9,12-13H,1,4,7-8,10-11H2,(H,21,22)/b5-2+
• InChIKey: NCJBQLXNJAMTOX-GORDUTHDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 1-({1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-3-yl}methyl)-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-({1-[(2E)-3-(2-furyl)prop-2-en-1-yl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8971627
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.74354124
• LogD (pH = 7.4): -0.80249476
• Log P: -0.7447408
• Molar Refractivity: 97.695 cm^3
• Polarizability: 32.22755 Å^3
• Polar Surface Area: 84.39 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: -0.64
• LOG S: -0.96
• Polar Surface Area: 84.39 Å^2
• Rotatable Bonds: 6