2-{4-[4-(diethylcarbamoyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyridine-3-carboxylic acid

• ChemBase ID: 409309
• Molecular Formular: C18H24N6O3
• Molecular Mass: 372.42156
• Monoisotopic Mass: 372.19098866
• SMILES: c1(nnn(c1)C1CCN(c2c(C(=O)O)cccn2)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCN(CC1)c1ncccc1C(=O)O)CC
• InChI: InChI=1S/C18H24N6O3/c1-3-22(4-2)17(25)15-12-24(21-20-15)13-7-10-23(11-8-13)16-14(18(26)27)6-5-9-19-16/h5-6,9,12-13H,3-4,7-8,10-11H2,1-2H3,(H,26,27)
• InChIKey: FLWRFRXLTGBKIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-(diethylcarbamoyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-{4-[4-(diethylcarbamoyl)-1,2,3-triazol-1-yl]piperidin-1-yl}pyridine-3-carboxylic acid
• Synonyms: 2-(4-{4-[(diethylamino)carbonyl]-1H-1,2,3-triazol-1-yl}piperidin-1-yl)nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.4448383
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.29745236
• LogD (pH = 7.4): -1.1286892
• Log P: -0.25800753
• Molar Refractivity: 112.6778 cm^3
• Polarizability: 37.1212 Å^3
• Polar Surface Area: 104.45 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: -0.76
• LOG S: -2.58
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 6