1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[1-(2-phenylethyl)-1H-1,2,3-triazole-4-carbonyl]piperazine

• ChemBase ID: 560407
• Molecular Formular: C23H25N5O3
• Molecular Mass: 419.4763
• Monoisotopic Mass: 419.19573969
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)N1CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: O=C(c1nnn(c1)CCc1ccccc1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H25N5O3/c29-23(20-16-28(25-24-20)9-8-18-4-2-1-3-5-18)27-12-10-26(11-13-27)15-19-6-7-21-22(14-19)31-17-30-21/h1-7,14,16H,8-13,15,17H2
• InChIKey: CPSMIYPFOOEYFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[1-(2-phenylethyl)-1H-1,2,3-triazole-4-carbonyl]piperazine
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[1-(2-phenylethyl)-1,2,3-triazole-4-carbonyl]piperazine
• Synonyms: 1-(1,3-benzodioxol-5-ylmethyl)-4-{[1-(2-phenylethyl)-1H-1,2,3-triazol-4-yl]carbonyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.315312
• LogD (pH = 7.4): 2.8961763
• Log P: 2.9120333
• Molar Refractivity: 127.6154 cm^3
• Polarizability: 44.295486 Å^3
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.5
• LOG S: -2.86
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 6