1-(2H-1,3-benzodioxol-5-ylmethyl)-4-(1-cyclohexyl-1H-1,2,3-triazole-4-carbonyl)piperazine

• ChemBase ID: 375803
• Molecular Formular: C21H27N5O3
• Molecular Mass: 397.47078
• Monoisotopic Mass: 397.21138975
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)N1CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCC1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H27N5O3/c27-21(18-14-26(23-22-18)17-4-2-1-3-5-17)25-10-8-24(9-11-25)13-16-6-7-19-20(12-16)29-15-28-19/h6-7,12,14,17H,1-5,8-11,13,15H2
• InChIKey: BKWYNKLANVMMIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.10218
• LogD (pH = 7.4): 2.6823478
• Log P: 2.6981695
• Molar Refractivity: 119.262 cm^3
• Polarizability: 41.435017 Å^3
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.44
• LOG S: -2.55
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 4