1-(2-methoxyethyl)-4-{1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,2,3-triazole-4-carbonyl}piperazine

• ChemBase ID: 448183
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: c1(nnn(c1)C/C=C/c1ccccc1)C(=O)N1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)C(=O)c1nnn(c1)C/C=C/c1ccccc1
• InChI: InChI=1S/C19H25N5O2/c1-26-15-14-22-10-12-23(13-11-22)19(25)18-16-24(21-20-18)9-5-8-17-6-3-2-4-7-17/h2-8,16H,9-15H2,1H3/b8-5+
• InChIKey: NXTNMZVEVYKCKS-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-4-{1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,2,3-triazole-4-carbonyl}piperazine
• IUPAC Traditional name: 1-(2-methoxyethyl)-4-{1-[(2E)-3-phenylprop-2-en-1-yl]-1,2,3-triazole-4-carbonyl}piperazine
• Synonyms: 1-(2-methoxyethyl)-4-({1-[(2E)-3-phenyl-2-propen-1-yl]-1H-1,2,3-triazol-4-yl}carbonyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.76198375
• LogD (pH = 7.4): 1.782439
• Log P: 1.8386056
• Molar Refractivity: 113.843 cm^3
• Polarizability: 38.43757 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.53
• LOG S: -2.31
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 6