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

• ChemBase ID: 539839
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)N1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)C(=O)c1nnn(c1)CCc1ccccc1
• InChI: InChI=1S/C18H25N5O2/c1-25-14-13-21-9-11-22(12-10-21)18(24)17-15-23(20-19-17)8-7-16-5-3-2-4-6-16/h2-6,15H,7-14H2,1H3
• InChIKey: IHPBFIIBWXXEHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.4394477
• LogD (pH = 7.4): 1.461014
• Log P: 1.5173512
• Molar Refractivity: 108.2794 cm^3
• Polarizability: 36.61547 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: 1.26
• LOG S: -1.86
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 6