4-[1-(2-aminoethyl)-1H-1,2,3-triazole-4-amido]-N-ethylpiperidine-1-carboxamide

• ChemBase ID: 657656
• Molecular Formular: C13H23N7O2
• Molecular Mass: 309.36742
• Monoisotopic Mass: 309.19132301
• SMILES: c1(nnn(c1)CCN)C(=O)NC1CCN(C(=O)NCC)CC1
• Canonical SMILES: NCCn1nnc(c1)C(=O)NC1CCN(CC1)C(=O)NCC
• InChI: InChI=1S/C13H23N7O2/c1-2-15-13(22)19-6-3-10(4-7-19)16-12(21)11-9-20(8-5-14)18-17-11/h9-10H,2-8,14H2,1H3,(H,15,22)(H,16,21)
• InChIKey: DRVWMQVGBMBYCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(2-aminoethyl)-1H-1,2,3-triazole-4-amido]-N-ethylpiperidine-1-carboxamide
• IUPAC Traditional name: 4-[1-(2-aminoethyl)-1,2,3-triazole-4-amido]-N-ethylpiperidine-1-carboxamide
• Synonyms: 4-({[1-(2-aminoethyl)-1H-1,2,3-triazol-4-yl]carbonyl}amino)-N-ethylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.841948
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.8159175
• LogD (pH = 7.4): -3.9878967
• Log P: -1.8159481
• Molar Refractivity: 92.9156 cm^3
• Polarizability: 30.680202 Å^3
• Polar Surface Area: 118.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.72
• LOG S: -1.3
• Polar Surface Area: 118.17 Å^2
• Rotatable Bonds: 5