1-[(2E)-3-phenylprop-2-en-1-yl]-N-[(3S)-piperidin-3-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 468813
• Molecular Formular: C17H21N5O
• Molecular Mass: 311.38154
• Monoisotopic Mass: 311.17461032
• SMILES: c1(nnn(c1)C/C=C/c1ccccc1)C(=O)N[C@@H]1CNCCC1
• Canonical SMILES: O=C(c1nnn(c1)C/C=C/c1ccccc1)N[C@H]1CCCNC1
• InChI: InChI=1S/C17H21N5O/c23-17(19-15-9-4-10-18-12-15)16-13-22(21-20-16)11-5-8-14-6-2-1-3-7-14/h1-3,5-8,13,15,18H,4,9-12H2,(H,19,23)/b8-5+/t15-/m0/s1
• InChIKey: PECSYZHSGNJECF-PXTSUWAFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2E)-3-phenylprop-2-en-1-yl]-N-[(3S)-piperidin-3-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(2E)-3-phenylprop-2-en-1-yl]-N-[(3S)-piperidin-3-yl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-[(2E)-3-phenyl-2-propen-1-yl]-N-[(3S)-3-piperidinyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.821311
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2597008
• LogD (pH = 7.4): -0.17933944
• Log P: 1.9159466
• Molar Refractivity: 101.7883 cm^3
• Polarizability: 34.057915 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.88
• LOG S: -2.22
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 5