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

• ChemBase ID: 664436
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: c1(nnn(c1)C1CCN(CC1)C/C=C/c1ccccc1)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nnn(c1)C1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C20H27N5O2/c26-15-5-11-21-20(27)19-16-25(23-22-19)18-9-13-24(14-10-18)12-4-8-17-6-2-1-3-7-17/h1-4,6-8,16,18,26H,5,9-15H2,(H,21,27)/b8-4+
• InChIKey: HOQLQHKCHQNMPU-XBXARRHUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.724339
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4145218
• LogD (pH = 7.4): 0.3595462
• Log P: 1.2114494
• Molar Refractivity: 118.4615 cm^3
• Polarizability: 40.126183 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.33
• LOG S: -4.2
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 8