ethyl 4-[1-(2-phenylethyl)-1H-1,2,3-triazole-4-carbonyl]piperazine-1-carboxylate

• ChemBase ID: 345306
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1nnn(c1)CCc1ccccc1
• InChI: InChI=1S/C18H23N5O3/c1-2-26-18(25)22-12-10-21(11-13-22)17(24)16-14-23(20-19-16)9-8-15-6-4-3-5-7-15/h3-7,14H,2,8-13H2,1H3
• InChIKey: XUEBZQPWEAPOKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[1-(2-phenylethyl)-1H-1,2,3-triazole-4-carbonyl]piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[1-(2-phenylethyl)-1,2,3-triazole-4-carbonyl]piperazine-1-carboxylate
• Synonyms: ethyl 4-{[1-(2-phenylethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1-piperazinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.76732
• LogD (pH = 7.4): 1.7673202
• Log P: 1.7673202
• Molar Refractivity: 107.8793 cm^3
• Polarizability: 36.34071 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.92
• LOG S: -4.33
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 4